diff --git a/examples/basics/query_and_blast.ipynb b/examples/basics/query_and_blast.ipynb index d4b8d3cf..96ba2fda 100644 --- a/examples/basics/query_and_blast.ipynb +++ b/examples/basics/query_and_blast.ipynb @@ -12,6 +12,17 @@ "execution_count": 1, "metadata": {}, "outputs": [], + "source": [ + "from sdRDM.generator import generate_python_api\n", + "\n", + "generate_python_api(\"../../specifications/data_model.md\", \"../../\", \"pyEED\")" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], "source": [ "%reload_ext autoreload\n", "%autoreload 2\n", @@ -29,7 +40,7 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": 3, "metadata": {}, "outputs": [ { @@ -100,7 +111,10 @@ "│ │ └── \u001b[94mend\u001b[0m = 1363\n", "│ └── \u001b[94mtype\u001b[0m = coding sequence\n", "├── \u001b[94mec_number\u001b[0m = 4.1.2.13\n", - "└── \u001b[94mmol_weight\u001b[0m = 38916.0\n", + "├── \u001b[94mmol_weight\u001b[0m = 38916.0\n", + "└── \u001b[94mcitation\u001b[0m\n", + " └── \u001b[4mCitation\u001b[0m\n", + " └── \u001b[94mid\u001b[0m = citation0\n", "\n" ] } @@ -119,7 +133,7 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": 4, "metadata": {}, "outputs": [ { @@ -138,7 +152,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "⬇️ Fetching protein sequences: 100%|██████████| 10/10 [00:00<00:00, 52.96it/s]" + "⬇️ Fetching protein sequences: 100%|██████████| 10/10 [00:00<00:00, 57.62it/s]" ] }, { @@ -172,7 +186,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 5, "metadata": {}, "outputs": [], "source": [ @@ -218,7 +232,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 6, "metadata": {}, "outputs": [ { @@ -245,7 +259,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 7, "metadata": {}, "outputs": [ { @@ -259,6 +273,12 @@ "├── Added table model 'ProteinInfo' to __model_meta__ table\n", "├── Model 'ProteinInfo' already registered. Skipping.\n", "├── Created table 'ProteinInfo'\n", + "├── Added table model 'ProteinInfo_citation' to __model_meta__ table\n", + "├── Created table 'ProteinInfo_citation'\n", + "├── Added table model 'Citation_authors' to __model_meta__ table\n", + "├── Created table 'Citation_authors'\n", + "├── Added table model 'ProteinInfo_substrates' to __model_meta__ table\n", + "├── Created table 'ProteinInfo_substrates'\n", "├── Added table model 'ProteinInfo_coding_sequence_ref' to __model_meta__ table\n", "├── Created table 'ProteinInfo_coding_sequence_ref'\n", "├── Added table model 'DNARegion_spans' to __model_meta__ table\n", @@ -273,12 +293,18 @@ "├── Added table model 'ProteinInfo_organism' to __model_meta__ table\n", "├── Created table 'ProteinInfo_organism'\n", "├── Added primary key 'ProteinInfo_id' to table ProteinInfo\n", + "├── Added primary key 'ProteinInfo_citation_id' to table ProteinInfo_citation\n", + "├── Added primary key 'Citation_authors_id' to table Citation_authors\n", + "├── Added primary key 'ProteinInfo_substrates_id' to table ProteinInfo_substrates\n", "├── Added primary key 'ProteinInfo_coding_sequence_ref_id' to table ProteinInfo_coding_sequence_ref\n", "├── Added primary key 'DNARegion_spans_id' to table DNARegion_spans\n", "├── Added primary key 'ProteinInfo_sites_id' to table ProteinInfo_sites\n", "├── Added primary key 'ProteinInfo_regions_id' to table ProteinInfo_regions\n", "├── Added primary key 'ProteinRegion_spans_id' to table ProteinRegion_spans\n", "├── Added primary key 'ProteinInfo_organism_id' to table ProteinInfo_organism\n", + "├── Added foreign key 'ProteinInfo_id'(ProteinInfo) to table ProteinInfo_citation\n", + "├── Added foreign key 'ProteinInfo_citation_id'(ProteinInfo_citation) to table Citation_authors\n", + "├── Added foreign key 'ProteinInfo_id'(ProteinInfo) to table ProteinInfo_substrates\n", "├── Added foreign key 'ProteinInfo_id'(ProteinInfo) to table ProteinInfo_coding_sequence_ref\n", "├── Added foreign key 'ProteinInfo_coding_sequence_ref_id'(ProteinInfo_coding_sequence_ref) to table DNARegion_spans\n", "├── Added foreign key 'ProteinInfo_id'(ProteinInfo) to table ProteinInfo_sites\n", @@ -301,24 +327,27 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 8, "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "['DNARegion_spans',\n", + "['Citation_authors',\n", + " 'DNARegion_spans',\n", " 'ProteinInfo',\n", + " 'ProteinInfo_citation',\n", " 'ProteinInfo_coding_sequence_ref',\n", " 'ProteinInfo_organism',\n", " 'ProteinInfo_regions',\n", " 'ProteinInfo_sites',\n", + " 'ProteinInfo_substrates',\n", " 'ProteinRegion_spans',\n", " 'Site_positions',\n", " '__model_meta__']" ] }, - "execution_count": 7, + "execution_count": 8, "metadata": {}, "output_type": "execute_result" } @@ -337,24 +366,24 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 9, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "Added dataset ProteinInfo (4f426ec3-20b9-4507-b932-b08b56931bea)\n", - "Added dataset ProteinInfo (f279b756-1be7-4052-97a0-0b96e33c03d1)\n", - "Added dataset ProteinInfo (23f7184f-22e5-4c05-aba1-d078fdd489f9)\n", - "Added dataset ProteinInfo (d2eba4c6-e6ef-41d6-a0b7-263f3527988f)\n", - "Added dataset ProteinInfo (6581d172-39b2-488a-8930-661aa23c695c)\n", - "Added dataset ProteinInfo (49a9524c-ee3b-411c-b461-510739ce8f4d)\n", - "Added dataset ProteinInfo (d9c6aed7-d4b4-4a8c-b07d-b103e12e0597)\n", - "Added dataset ProteinInfo (cf180852-232f-47fd-8bb8-36de45243afc)\n", - "Added dataset ProteinInfo (e20ad027-116a-49c5-a868-9ffb4d4e563d)\n", - "Added dataset ProteinInfo (123dbc69-5043-46e6-a8ec-57780d6cfc5d)\n", - "Added dataset ProteinInfo (a931df8e-e3b0-441c-bec7-7117e801025a)\n" + "Added dataset ProteinInfo (f788c966-2df5-4393-a1f0-3dfee82fde20)\n", + "Added dataset ProteinInfo (e35241aa-bc18-4acd-b93e-9962ecb2ad32)\n", + "Added dataset ProteinInfo (3e9048bc-fac4-4ea1-8084-f592d1b8003a)\n", + "Added dataset ProteinInfo (6bfb0751-4c7c-4d6f-ac8f-6dffaad32efa)\n", + "Added dataset ProteinInfo (74fd1ced-4901-41c2-8199-f0e6b2802c17)\n", + "Added dataset ProteinInfo (04158b95-54d2-4cee-b726-0d551f4057c4)\n", + "Added dataset ProteinInfo (b865b87d-0ef9-4567-af9b-6c32817abbf1)\n", + "Added dataset ProteinInfo (1133dd16-9e23-4591-9234-3f497b844f03)\n", + "Added dataset ProteinInfo (e9251cb1-2281-407e-9664-8662c95ce449)\n", + "Added dataset ProteinInfo (0a59c085-feb5-405f-b3d4-8d1447bc2f5a)\n", + "Added dataset ProteinInfo (ff58b48a-61a0-4386-96c6-967d32b8fa21)\n" ] } ], @@ -372,63 +401,63 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 10, "metadata": {}, "outputs": [ { "data": { "text/html": [ - "
┏━━━━━━━━━━━━━━━━━━━━━━━━━┳━━━━━━━━━━━━━┳━━━━━━━━━━━┳━━━━━━━━━┳━━━━━━━━━━━━┳━━━━━━━━━━━┳━━━━━━━━━┳━━━━━━━━━━━━━━━┳━━━━━━━━━━━━┳━━━━━━━━━━━━━━┳━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┳━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┓\n", - "┃ name ┃ taxonomy_id ┃ domain ┃ kingdom ┃ phylum ┃ tax_class ┃ order ┃ family ┃ genus ┃ species ┃ ProteinInfo_organism_id ┃ ProteinInfo_id ┃\n", - "┡━━━━━━━━━━━━━━━━━━━━━━━━━╇━━━━━━━━━━━━━╇━━━━━━━━━━━╇━━━━━━━━━╇━━━━━━━━━━━━╇━━━━━━━━━━━╇━━━━━━━━━╇━━━━━━━━━━━━━━━╇━━━━━━━━━━━━╇━━━━━━━━━━━━━━╇━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━╇━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┩\n", - "│ string │ !string │ string │ string │ string │ string │ string │ string │ string │ string │ !string │ string │\n", - "├─────────────────────────┼─────────────┼───────────┼─────────┼────────────┼───────────┼─────────┼───────────────┼────────────┼──────────────┼──────────────────────────────────────┼──────────────────────────────────────┤\n", - "│ Drosophila melanogaster │ taxon:7227 │ Eukaryota │ Metazoa │ Arthropoda │ Insecta │ Diptera │ Drosophilidae │ Drosophila │ melanogaster │ d0e04035-dba0-4b6c-9f6c-d0c994dbd27f │ 4f426ec3-20b9-4507-b932-b08b56931bea │\n", - "│ Drosophila melanogaster │ taxon:7227 │ Eukaryota │ Metazoa │ Arthropoda │ Insecta │ Diptera │ Drosophilidae │ Drosophila │ melanogaster │ bca9a960-f3c7-44fc-8d69-60f0b13bd4d3 │ f279b756-1be7-4052-97a0-0b96e33c03d1 │\n", - "│ Drosophila sechellia │ taxon:7238 │ Eukaryota │ Metazoa │ Arthropoda │ Insecta │ Diptera │ Drosophilidae │ Drosophila │ sechellia │ 50163d4d-8532-4fa2-9a00-1050745e2a88 │ 23f7184f-22e5-4c05-aba1-d078fdd489f9 │\n", - "│ Drosophila simulans │ taxon:7240 │ Eukaryota │ Metazoa │ Arthropoda │ Insecta │ Diptera │ Drosophilidae │ Drosophila │ simulans │ d90eebd0-6f72-4cd5-a4b0-21ca78bc771a │ d2eba4c6-e6ef-41d6-a0b7-263f3527988f │\n", - "│ Drosophila melanogaster │ taxon:7227 │ Eukaryota │ Metazoa │ Arthropoda │ Insecta │ Diptera │ Drosophilidae │ Drosophila │ melanogaster │ b9851da1-47f4-4a7d-b84b-db4aeb117831 │ 6581d172-39b2-488a-8930-661aa23c695c │\n", - "│ Drosophila erecta │ taxon:7220 │ Eukaryota │ Metazoa │ Arthropoda │ Insecta │ Diptera │ Drosophilidae │ Drosophila │ erecta │ e2f21c88-4a38-4d88-9ae6-734d31e639b3 │ 49a9524c-ee3b-411c-b461-510739ce8f4d │\n", - "│ Drosophila yakuba │ taxon:7245 │ Eukaryota │ Metazoa │ Arthropoda │ Insecta │ Diptera │ Drosophilidae │ Drosophila │ yakuba │ 505aa0cb-507b-4416-8611-34632d05ebd4 │ d9c6aed7-d4b4-4a8c-b07d-b103e12e0597 │\n", - "│ Drosophila melanogaster │ taxon:7227 │ Eukaryota │ Metazoa │ Arthropoda │ Insecta │ Diptera │ Drosophilidae │ Drosophila │ melanogaster │ 9a3197c7-1543-4a88-8662-69211be58db4 │ cf180852-232f-47fd-8bb8-36de45243afc │\n", - "│ Drosophila teissieri │ taxon:7243 │ Eukaryota │ Metazoa │ Arthropoda │ Insecta │ Diptera │ Drosophilidae │ Drosophila │ teissieri │ f0c643b7-9b8c-4675-95f6-a4e58767e021 │ e20ad027-116a-49c5-a868-9ffb4d4e563d │\n", - "│ Drosophila ficusphila │ taxon:30025 │ Eukaryota │ Metazoa │ Arthropoda │ Insecta │ Diptera │ Drosophilidae │ Drosophila │ ficusphila │ 5f9b00b9-7e26-4124-aefd-ef3d1145a355 │ 123dbc69-5043-46e6-a8ec-57780d6cfc5d │\n", - "│ … │ … │ … │ … │ … │ … │ … │ … │ … │ … │ … │ … │\n", - "└─────────────────────────┴─────────────┴───────────┴─────────┴────────────┴───────────┴─────────┴───────────────┴────────────┴──────────────┴──────────────────────────────────────┴──────────────────────────────────────┘\n", + "┏━━━━━━━━━━━━━━━━┳━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┳━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┳━━━━━━━━━━━┳━━━━━━━━━━━━┳━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┓\n", + "┃ source_id ┃ name ┃ sequence ┃ ec_number ┃ mol_weight ┃ ProteinInfo_id ┃\n", + "┡━━━━━━━━━━━━━━━━╇━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━╇━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━╇━━━━━━━━━━━╇━━━━━━━━━━━━╇━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┩\n", + "│ string │ string │ !string │ string │ float64 │ !string │\n", + "├────────────────┼─────────────────────────────────────────────┼──────────────────────────────────────────────────────────────────────────────────┼───────────┼────────────┼──────────────────────────────────────┤\n", + "│ AEB39622.1 │ FI14722p │ MTLIASEGIIAEVSVTLLSYKNIIVENYTRISKMTTYFNYPSKELQDELREIAQKIVAPGKGILAADESGPTMGKRLQD… │ NULL │ NULL │ f788c966-2df5-4393-a1f0-3dfee82fde20 │\n", + "│ NP_001287541.1 │ aldolase 1, isoform M │ MTTYFNYPSKELQDELREIAQKIVAPGKGILAADESGPTMGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL… │ 4.1.2.13 │ 38916.0 │ e35241aa-bc18-4acd-b93e-9962ecb2ad32 │\n", + "│ XP_032576247.1 │ fructose-bisphosphate aldolase isoform X1 │ MTTYFNYPSKELQDELREIAQRIVAPGKGILAADESGPTMGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL… │ NULL │ 38944.0 │ 3e9048bc-fac4-4ea1-8084-f592d1b8003a │\n", + "│ XP_016036385.1 │ fructose-bisphosphate aldolase isoform X1 │ MTTYFNYPSKELQDELRDIAQRIVAPGKGILAADESGPTMGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL… │ NULL │ 38930.0 │ 6bfb0751-4c7c-4d6f-ac8f-6dffaad32efa │\n", + "│ 1FBA_A │ Chain A, FRUCTOSE 1,6-BISPHOSPHATE ALDOLASE │ XTTYFNYPSKELQDELREIAQKIVAPGKGILAADESGPTMGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL… │ NULL │ NULL │ 74fd1ced-4901-41c2-8199-f0e6b2802c17 │\n", + "│ XP_015009248.1 │ fructose-bisphosphate aldolase isoform X3 │ MTTYFNYPSKELQDELRDIAQRIVAPGKGILAADESGPTMGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL… │ NULL │ 38929.0 │ 04158b95-54d2-4cee-b726-0d551f4057c4 │\n", + "│ XP_039231177.1 │ fructose-bisphosphate aldolase isoform X1 │ MTTYFNYPSKELQDELRDIAQRIVAPGKGILAADESGPTMGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL… │ NULL │ 38916.0 │ b865b87d-0ef9-4567-af9b-6c32817abbf1 │\n", + "│ BAA01236.1 │ aldolase gamma │ MTTYFNYPSKELQDELREIAQKIVAPGKGILAADESGPTHGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL… │ NULL │ NULL │ 1133dd16-9e23-4591-9234-3f497b844f03 │\n", + "│ XP_043651204.1 │ fructose-bisphosphate aldolase isoform X2 │ MTTYFNYPSKELQDELRDIAQRIVAPGKGILAADESGPTMGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL… │ NULL │ 38930.0 │ e9251cb1-2281-407e-9664-8662c95ce449 │\n", + "│ XP_017052602.1 │ fructose-bisphosphate aldolase isoform X2 │ MTTYFNYPSKELQDELRDIAQRIVAPGKGILAADESGPTMGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL… │ NULL │ 38930.0 │ 0a59c085-feb5-405f-b3d4-8d1447bc2f5a │\n", + "│ … │ … │ … │ … │ … │ … │\n", + "└────────────────┴─────────────────────────────────────────────┴──────────────────────────────────────────────────────────────────────────────────┴───────────┴────────────┴──────────────────────────────────────┘\n", "\n" ], "text/plain": [ - "┏━━━━━━━━━━━━━━━━━━━━━━━━━┳━━━━━━━━━━━━━┳━━━━━━━━━━━┳━━━━━━━━━┳━━━━━━━━━━━━┳━━━━━━━━━━━┳━━━━━━━━━┳━━━━━━━━━━━━━━━┳━━━━━━━━━━━━┳━━━━━━━━━━━━━━┳━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┳━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┓\n", - "┃\u001b[1m \u001b[0m\u001b[1mname\u001b[0m\u001b[1m \u001b[0m\u001b[1m \u001b[0m┃\u001b[1m \u001b[0m\u001b[1mtaxonomy_id\u001b[0m\u001b[1m \u001b[0m┃\u001b[1m \u001b[0m\u001b[1mdomain\u001b[0m\u001b[1m \u001b[0m\u001b[1m \u001b[0m┃\u001b[1m \u001b[0m\u001b[1mkingdom\u001b[0m\u001b[1m \u001b[0m┃\u001b[1m \u001b[0m\u001b[1mphylum\u001b[0m\u001b[1m \u001b[0m\u001b[1m \u001b[0m┃\u001b[1m \u001b[0m\u001b[1mtax_class\u001b[0m\u001b[1m \u001b[0m┃\u001b[1m \u001b[0m\u001b[1morder\u001b[0m\u001b[1m \u001b[0m\u001b[1m \u001b[0m┃\u001b[1m \u001b[0m\u001b[1mfamily\u001b[0m\u001b[1m \u001b[0m\u001b[1m \u001b[0m┃\u001b[1m \u001b[0m\u001b[1mgenus\u001b[0m\u001b[1m \u001b[0m\u001b[1m \u001b[0m┃\u001b[1m \u001b[0m\u001b[1mspecies\u001b[0m\u001b[1m \u001b[0m\u001b[1m \u001b[0m┃\u001b[1m \u001b[0m\u001b[1mProteinInfo_organism_id\u001b[0m\u001b[1m \u001b[0m\u001b[1m \u001b[0m┃\u001b[1m \u001b[0m\u001b[1mProteinInfo_id\u001b[0m\u001b[1m \u001b[0m\u001b[1m \u001b[0m┃\n", - "┡━━━━━━━━━━━━━━━━━━━━━━━━━╇━━━━━━━━━━━━━╇━━━━━━━━━━━╇━━━━━━━━━╇━━━━━━━━━━━━╇━━━━━━━━━━━╇━━━━━━━━━╇━━━━━━━━━━━━━━━╇━━━━━━━━━━━━╇━━━━━━━━━━━━━━╇━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━╇━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┩\n", - "│ \u001b[2mstring\u001b[0m │ \u001b[2m!string\u001b[0m │ \u001b[2mstring\u001b[0m │ \u001b[2mstring\u001b[0m │ \u001b[2mstring\u001b[0m │ \u001b[2mstring\u001b[0m │ \u001b[2mstring\u001b[0m │ \u001b[2mstring\u001b[0m │ \u001b[2mstring\u001b[0m │ \u001b[2mstring\u001b[0m │ \u001b[2m!string\u001b[0m │ \u001b[2mstring\u001b[0m │\n", - "├─────────────────────────┼─────────────┼───────────┼─────────┼────────────┼───────────┼─────────┼───────────────┼────────────┼──────────────┼──────────────────────────────────────┼──────────────────────────────────────┤\n", - "│ \u001b[32mDrosophila melanogaster\u001b[0m │ \u001b[32mtaxon:7227 \u001b[0m │ \u001b[32mEukaryota\u001b[0m │ \u001b[32mMetazoa\u001b[0m │ \u001b[32mArthropoda\u001b[0m │ \u001b[32mInsecta \u001b[0m │ \u001b[32mDiptera\u001b[0m │ \u001b[32mDrosophilidae\u001b[0m │ \u001b[32mDrosophila\u001b[0m │ \u001b[32mmelanogaster\u001b[0m │ \u001b[32md0e04035-dba0-4b6c-9f6c-d0c994dbd27f\u001b[0m │ \u001b[32m4f426ec3-20b9-4507-b932-b08b56931bea\u001b[0m │\n", - "│ \u001b[32mDrosophila melanogaster\u001b[0m │ \u001b[32mtaxon:7227 \u001b[0m │ \u001b[32mEukaryota\u001b[0m │ \u001b[32mMetazoa\u001b[0m │ \u001b[32mArthropoda\u001b[0m │ \u001b[32mInsecta \u001b[0m │ \u001b[32mDiptera\u001b[0m │ \u001b[32mDrosophilidae\u001b[0m │ \u001b[32mDrosophila\u001b[0m │ \u001b[32mmelanogaster\u001b[0m │ \u001b[32mbca9a960-f3c7-44fc-8d69-60f0b13bd4d3\u001b[0m │ \u001b[32mf279b756-1be7-4052-97a0-0b96e33c03d1\u001b[0m │\n", - "│ \u001b[32mDrosophila sechellia \u001b[0m │ \u001b[32mtaxon:7238 \u001b[0m │ \u001b[32mEukaryota\u001b[0m │ \u001b[32mMetazoa\u001b[0m │ \u001b[32mArthropoda\u001b[0m │ \u001b[32mInsecta \u001b[0m │ \u001b[32mDiptera\u001b[0m │ \u001b[32mDrosophilidae\u001b[0m │ \u001b[32mDrosophila\u001b[0m │ \u001b[32msechellia \u001b[0m │ \u001b[32m50163d4d-8532-4fa2-9a00-1050745e2a88\u001b[0m │ \u001b[32m23f7184f-22e5-4c05-aba1-d078fdd489f9\u001b[0m │\n", - "│ \u001b[32mDrosophila simulans \u001b[0m │ \u001b[32mtaxon:7240 \u001b[0m │ \u001b[32mEukaryota\u001b[0m │ \u001b[32mMetazoa\u001b[0m │ \u001b[32mArthropoda\u001b[0m │ \u001b[32mInsecta \u001b[0m │ \u001b[32mDiptera\u001b[0m │ \u001b[32mDrosophilidae\u001b[0m │ \u001b[32mDrosophila\u001b[0m │ \u001b[32msimulans \u001b[0m │ \u001b[32md90eebd0-6f72-4cd5-a4b0-21ca78bc771a\u001b[0m │ \u001b[32md2eba4c6-e6ef-41d6-a0b7-263f3527988f\u001b[0m │\n", - "│ \u001b[32mDrosophila melanogaster\u001b[0m │ \u001b[32mtaxon:7227 \u001b[0m │ \u001b[32mEukaryota\u001b[0m │ \u001b[32mMetazoa\u001b[0m │ \u001b[32mArthropoda\u001b[0m │ \u001b[32mInsecta \u001b[0m │ \u001b[32mDiptera\u001b[0m │ \u001b[32mDrosophilidae\u001b[0m │ \u001b[32mDrosophila\u001b[0m │ \u001b[32mmelanogaster\u001b[0m │ \u001b[32mb9851da1-47f4-4a7d-b84b-db4aeb117831\u001b[0m │ \u001b[32m6581d172-39b2-488a-8930-661aa23c695c\u001b[0m │\n", - "│ \u001b[32mDrosophila erecta \u001b[0m │ \u001b[32mtaxon:7220 \u001b[0m │ \u001b[32mEukaryota\u001b[0m │ \u001b[32mMetazoa\u001b[0m │ \u001b[32mArthropoda\u001b[0m │ \u001b[32mInsecta \u001b[0m │ \u001b[32mDiptera\u001b[0m │ \u001b[32mDrosophilidae\u001b[0m │ \u001b[32mDrosophila\u001b[0m │ \u001b[32merecta \u001b[0m │ \u001b[32me2f21c88-4a38-4d88-9ae6-734d31e639b3\u001b[0m │ \u001b[32m49a9524c-ee3b-411c-b461-510739ce8f4d\u001b[0m │\n", - "│ \u001b[32mDrosophila yakuba \u001b[0m │ \u001b[32mtaxon:7245 \u001b[0m │ \u001b[32mEukaryota\u001b[0m │ \u001b[32mMetazoa\u001b[0m │ \u001b[32mArthropoda\u001b[0m │ \u001b[32mInsecta \u001b[0m │ \u001b[32mDiptera\u001b[0m │ \u001b[32mDrosophilidae\u001b[0m │ \u001b[32mDrosophila\u001b[0m │ \u001b[32myakuba \u001b[0m │ \u001b[32m505aa0cb-507b-4416-8611-34632d05ebd4\u001b[0m │ \u001b[32md9c6aed7-d4b4-4a8c-b07d-b103e12e0597\u001b[0m │\n", - "│ \u001b[32mDrosophila melanogaster\u001b[0m │ \u001b[32mtaxon:7227 \u001b[0m │ \u001b[32mEukaryota\u001b[0m │ \u001b[32mMetazoa\u001b[0m │ \u001b[32mArthropoda\u001b[0m │ \u001b[32mInsecta \u001b[0m │ \u001b[32mDiptera\u001b[0m │ \u001b[32mDrosophilidae\u001b[0m │ \u001b[32mDrosophila\u001b[0m │ \u001b[32mmelanogaster\u001b[0m │ \u001b[32m9a3197c7-1543-4a88-8662-69211be58db4\u001b[0m │ \u001b[32mcf180852-232f-47fd-8bb8-36de45243afc\u001b[0m │\n", - "│ \u001b[32mDrosophila teissieri \u001b[0m │ \u001b[32mtaxon:7243 \u001b[0m │ \u001b[32mEukaryota\u001b[0m │ \u001b[32mMetazoa\u001b[0m │ \u001b[32mArthropoda\u001b[0m │ \u001b[32mInsecta \u001b[0m │ \u001b[32mDiptera\u001b[0m │ \u001b[32mDrosophilidae\u001b[0m │ \u001b[32mDrosophila\u001b[0m │ \u001b[32mteissieri \u001b[0m │ \u001b[32mf0c643b7-9b8c-4675-95f6-a4e58767e021\u001b[0m │ \u001b[32me20ad027-116a-49c5-a868-9ffb4d4e563d\u001b[0m │\n", - "│ \u001b[32mDrosophila ficusphila \u001b[0m │ \u001b[32mtaxon:30025\u001b[0m │ \u001b[32mEukaryota\u001b[0m │ \u001b[32mMetazoa\u001b[0m │ \u001b[32mArthropoda\u001b[0m │ \u001b[32mInsecta \u001b[0m │ \u001b[32mDiptera\u001b[0m │ \u001b[32mDrosophilidae\u001b[0m │ \u001b[32mDrosophila\u001b[0m │ \u001b[32mficusphila \u001b[0m │ \u001b[32m5f9b00b9-7e26-4124-aefd-ef3d1145a355\u001b[0m │ \u001b[32m123dbc69-5043-46e6-a8ec-57780d6cfc5d\u001b[0m │\n", - "│ \u001b[2m…\u001b[0m │ \u001b[2m…\u001b[0m │ \u001b[2m…\u001b[0m │ \u001b[2m…\u001b[0m │ \u001b[2m…\u001b[0m │ \u001b[2m…\u001b[0m │ \u001b[2m…\u001b[0m │ \u001b[2m…\u001b[0m │ \u001b[2m…\u001b[0m │ \u001b[2m…\u001b[0m │ \u001b[2m…\u001b[0m │ \u001b[2m…\u001b[0m │\n", - "└─────────────────────────┴─────────────┴───────────┴─────────┴────────────┴───────────┴─────────┴───────────────┴────────────┴──────────────┴──────────────────────────────────────┴──────────────────────────────────────┘" + "┏━━━━━━━━━━━━━━━━┳━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┳━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┳━━━━━━━━━━━┳━━━━━━━━━━━━┳━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┓\n", + "┃\u001b[1m \u001b[0m\u001b[1msource_id\u001b[0m\u001b[1m \u001b[0m\u001b[1m \u001b[0m┃\u001b[1m \u001b[0m\u001b[1mname\u001b[0m\u001b[1m \u001b[0m\u001b[1m \u001b[0m┃\u001b[1m \u001b[0m\u001b[1msequence\u001b[0m\u001b[1m \u001b[0m\u001b[1m \u001b[0m┃\u001b[1m \u001b[0m\u001b[1mec_number\u001b[0m\u001b[1m \u001b[0m┃\u001b[1m \u001b[0m\u001b[1mmol_weight\u001b[0m\u001b[1m \u001b[0m┃\u001b[1m \u001b[0m\u001b[1mProteinInfo_id\u001b[0m\u001b[1m \u001b[0m\u001b[1m \u001b[0m┃\n", + "┡━━━━━━━━━━━━━━━━╇━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━╇━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━╇━━━━━━━━━━━╇━━━━━━━━━━━━╇━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┩\n", + "│ \u001b[2mstring\u001b[0m │ \u001b[2mstring\u001b[0m │ \u001b[2m!string\u001b[0m │ \u001b[2mstring\u001b[0m │ \u001b[2mfloat64\u001b[0m │ \u001b[2m!string\u001b[0m │\n", + "├────────────────┼─────────────────────────────────────────────┼──────────────────────────────────────────────────────────────────────────────────┼───────────┼────────────┼──────────────────────────────────────┤\n", + "│ \u001b[32mAEB39622.1 \u001b[0m │ \u001b[32mFI14722p \u001b[0m │ \u001b[32mMTLIASEGIIAEVSVTLLSYKNIIVENYTRISKMTTYFNYPSKELQDELREIAQKIVAPGKGILAADESGPTMGKRLQD…\u001b[0m │ \u001b[2mNULL\u001b[0m │ \u001b[2mNULL\u001b[0m │ \u001b[32mf788c966-2df5-4393-a1f0-3dfee82fde20\u001b[0m │\n", + "│ \u001b[32mNP_001287541.1\u001b[0m │ \u001b[32maldolase 1, isoform M \u001b[0m │ \u001b[32mMTTYFNYPSKELQDELREIAQKIVAPGKGILAADESGPTMGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL…\u001b[0m │ \u001b[32m4.1.2.13 \u001b[0m │ \u001b[1;36m38916.0\u001b[0m │ \u001b[32me35241aa-bc18-4acd-b93e-9962ecb2ad32\u001b[0m │\n", + "│ \u001b[32mXP_032576247.1\u001b[0m │ \u001b[32mfructose-bisphosphate aldolase isoform X1 \u001b[0m │ \u001b[32mMTTYFNYPSKELQDELREIAQRIVAPGKGILAADESGPTMGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL…\u001b[0m │ \u001b[2mNULL\u001b[0m │ \u001b[1;36m38944.0\u001b[0m │ \u001b[32m3e9048bc-fac4-4ea1-8084-f592d1b8003a\u001b[0m │\n", + "│ \u001b[32mXP_016036385.1\u001b[0m │ \u001b[32mfructose-bisphosphate aldolase isoform X1 \u001b[0m │ \u001b[32mMTTYFNYPSKELQDELRDIAQRIVAPGKGILAADESGPTMGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL…\u001b[0m │ \u001b[2mNULL\u001b[0m │ \u001b[1;36m38930.0\u001b[0m │ \u001b[32m6bfb0751-4c7c-4d6f-ac8f-6dffaad32efa\u001b[0m │\n", + "│ \u001b[32m1FBA_A \u001b[0m │ \u001b[32mChain A, FRUCTOSE 1,6-BISPHOSPHATE ALDOLASE\u001b[0m │ \u001b[32mXTTYFNYPSKELQDELREIAQKIVAPGKGILAADESGPTMGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL…\u001b[0m │ \u001b[2mNULL\u001b[0m │ \u001b[2mNULL\u001b[0m │ \u001b[32m74fd1ced-4901-41c2-8199-f0e6b2802c17\u001b[0m │\n", + "│ \u001b[32mXP_015009248.1\u001b[0m │ \u001b[32mfructose-bisphosphate aldolase isoform X3 \u001b[0m │ \u001b[32mMTTYFNYPSKELQDELRDIAQRIVAPGKGILAADESGPTMGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL…\u001b[0m │ \u001b[2mNULL\u001b[0m │ \u001b[1;36m38929.0\u001b[0m │ \u001b[32m04158b95-54d2-4cee-b726-0d551f4057c4\u001b[0m │\n", + "│ \u001b[32mXP_039231177.1\u001b[0m │ \u001b[32mfructose-bisphosphate aldolase isoform X1 \u001b[0m │ \u001b[32mMTTYFNYPSKELQDELRDIAQRIVAPGKGILAADESGPTMGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL…\u001b[0m │ \u001b[2mNULL\u001b[0m │ \u001b[1;36m38916.0\u001b[0m │ \u001b[32mb865b87d-0ef9-4567-af9b-6c32817abbf1\u001b[0m │\n", + "│ \u001b[32mBAA01236.1 \u001b[0m │ \u001b[32maldolase gamma \u001b[0m │ \u001b[32mMTTYFNYPSKELQDELREIAQKIVAPGKGILAADESGPTHGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL…\u001b[0m │ \u001b[2mNULL\u001b[0m │ \u001b[2mNULL\u001b[0m │ \u001b[32m1133dd16-9e23-4591-9234-3f497b844f03\u001b[0m │\n", + "│ \u001b[32mXP_043651204.1\u001b[0m │ \u001b[32mfructose-bisphosphate aldolase isoform X2 \u001b[0m │ \u001b[32mMTTYFNYPSKELQDELRDIAQRIVAPGKGILAADESGPTMGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL…\u001b[0m │ \u001b[2mNULL\u001b[0m │ \u001b[1;36m38930.0\u001b[0m │ \u001b[32me9251cb1-2281-407e-9664-8662c95ce449\u001b[0m │\n", + "│ \u001b[32mXP_017052602.1\u001b[0m │ \u001b[32mfructose-bisphosphate aldolase isoform X2 \u001b[0m │ \u001b[32mMTTYFNYPSKELQDELRDIAQRIVAPGKGILAADESGPTMGKRLQDIGVENTEDNRRAYRQLLFSTDPKLAENISGVIL…\u001b[0m │ \u001b[2mNULL\u001b[0m │ \u001b[1;36m38930.0\u001b[0m │ \u001b[32m0a59c085-feb5-405f-b3d4-8d1447bc2f5a\u001b[0m │\n", + "│ \u001b[2m…\u001b[0m │ \u001b[2m…\u001b[0m │ \u001b[2m…\u001b[0m │ \u001b[2m…\u001b[0m │ \u001b[2m…\u001b[0m │ \u001b[2m…\u001b[0m │\n", + "└────────────────┴─────────────────────────────────────────────┴──────────────────────────────────────────────────────────────────────────────────┴───────────┴────────────┴──────────────────────────────────────┘" ] }, - "execution_count": 9, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" } ], "source": [ - "db.connection.table(\"ProteinInfo_organism\")" + "db.connection.table(\"ProteinInfo\")" ] }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 11, "metadata": {}, "outputs": [ { diff --git a/examples/test.ipynb b/examples/test.ipynb index 430fbc9b..c8af8bca 100644 --- a/examples/test.ipynb +++ b/examples/test.ipynb @@ -13,61 +13,63 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "aldolase = ProteinInfo.from_ncbi(\"UCS38941.1\")" + ] + }, + { + "cell_type": "code", + "execution_count": 3, "metadata": {}, "outputs": [ { - "name": "stdout", - "output_type": "stream", - "text": [ - "JAGTRX010000119.1:1..1200\n", - "['JAGTRX010000119.1:1..1200']\n", - "\u001b[4mProteinInfo\u001b[0m\n", - "├── \u001b[94mid\u001b[0m = proteininfo0\n", - "├── \u001b[94msource_id\u001b[0m = MBS1198664.1\n", - "├── \u001b[94mname\u001b[0m = depolymerase family esterase\n", - "├── \u001b[94msequence\u001b[0m = LQDAYVYVPKNAAPAVLGGKRALMLTMHGCGQTASGNVIGTKFNWETTAEQYGMVVVAPTVPSGTTSTRSVSGCWDWFGSAHTRTGRDAVPLKKLLDSVKARTNLDIDPNQIYVTGLSSGGGETIVMGCSFPEYFAGVGINAGPALGSASGDISVEPKVTAAQVASYCKAAATSTYTPYFATQITNAVYGTSDYLVKPNHNVRNIQGMAVVYGMTMGTPVTSSVAGGGTAKVYKDANGKERLSDLAVTGMGHAWPAGGGAGAAYVDTSHVNFPVYITKWFFDNNLRVSGGSTTTTTAATTTTTGGATTTTGAATTTTAAATTTTTRASTTTTTTTTTTTAGACYKTSNYAHVTAGRAYNSLGTAKAKGSNQSMGLNNTFYITKLRMTGTAYYVIDATCP\n", - "├── \u001b[94morganism\u001b[0m\n", - "│ └── \u001b[4mOrganism\u001b[0m\n", - "│ ├── \u001b[94mid\u001b[0m = organism3\n", - "│ ├── \u001b[94mname\u001b[0m = Pseudomonadota bacterium\n", - "│ ├── \u001b[94mtaxonomy_id\u001b[0m = taxon:1977087\n", - "│ ├── \u001b[94mdomain\u001b[0m = Bacteria\n", - "│ ├── \u001b[94mkingdom\u001b[0m = Pseudomonadota\n", - "│ └── \u001b[94mspecies\u001b[0m = bacterium\n", - "└── \u001b[94mcoding_sequence_ref\u001b[0m\n", - " └── \u001b[4mDNARegion\u001b[0m\n", - " ├── \u001b[94mid\u001b[0m = JAGTRX010000119.1\n", - " ├── \u001b[94mspans\u001b[0m\n", - " │ └── 0\n", - " │ └── \u001b[4mSpan\u001b[0m\n", - " │ ├── \u001b[94mid\u001b[0m = span0\n", - " │ ├── \u001b[94mstart\u001b[0m = 1\n", - " │ └── \u001b[94mend\u001b[0m = 1200\n", - " └── \u001b[94mtype\u001b[0m = coding sequence\n", - "\n" - ] + "data": { + "text/plain": [ + "Substrate(id='substrate0', name='GAPDH', inchi=None, smiles=None, chebi_id=None)" + ] + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" } ], "source": [ - "aldolase = ProteinInfo.from_ncbi(\"MBS1198664.1\")\n", - "print(aldolase)" + "aldolase.add_to_substrates(\"GAPDH\")" ] }, { "cell_type": "code", - "execution_count": 3, + "execution_count": 4, "metadata": {}, "outputs": [ { - "ename": "AttributeError", - "evalue": "'NoneType' object has no attribute 'pblast'", - "output_type": "error", - "traceback": [ - "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", - "\u001b[0;31mAttributeError\u001b[0m Traceback (most recent call last)", - "\u001b[1;32m/Users/max/Documents/GitHub/pyeed/examples/test.ipynb Cell 3\u001b[0m line \u001b[0;36m1\n\u001b[0;32m----> 1\u001b[0m blast_results \u001b[39m=\u001b[39m aldolase\u001b[39m.\u001b[39;49mpblast(n_hits\u001b[39m=\u001b[39m\u001b[39m50\u001b[39m, e_value\u001b[39m=\u001b[39m\u001b[39m1e-50\u001b[39m)\n", - "\u001b[0;31mAttributeError\u001b[0m: 'NoneType' object has no attribute 'pblast'" + "name": "stdout", + "output_type": "stream", + "text": [ + "🏃🏼♀️ Running PBLAST\n", + "╭── protein name: TEM1\n", + "├── accession: UCS38941.1\n", + "├── organism: Nakaseomyces glabratus\n", + "├── e-value: 1e-50\n", + "╰── max hits: 50\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "⬇️ Fetching protein sequences: 100%|██████████| 50/50 [00:04<00:00, 11.25it/s]\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "🎉 Done\n", + "\n" ] } ], diff --git a/poetry.lock b/poetry.lock index 8f2e22e2..cbdb7af3 100644 --- a/poetry.lock +++ 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from .proteinregion import ProteinRegion from .span import Span @@ -16,6 +19,9 @@ "ProteinInfo", "DNAInfo", "AbstractRegion", + "Citation", + "Author", + "Substrate", "DNARegion", "ProteinRegion", "Span", diff --git a/pyEED/core/author.py b/pyEED/core/author.py new file mode 100644 index 00000000..133f2933 --- /dev/null +++ b/pyEED/core/author.py @@ -0,0 +1,26 @@ +import sdRDM + +from typing import Optional +from pydantic import Field +from sdRDM.base.utils import forge_signature, IDGenerator + + +@forge_signature +class Author(sdRDM.DataModel): + """""" + + id: Optional[str] = Field( + description="Unique identifier of the given object.", + default_factory=IDGenerator("authorINDEX"), + xml="@id", + ) + + given_name: Optional[str] = Field( + default=None, + description="Given name of the author", + ) + + family_name: Optional[str] = Field( + default=None, + description="Family name of the author", + ) diff --git a/pyEED/core/citation.py b/pyEED/core/citation.py new file mode 100644 index 00000000..fa01c2b5 --- /dev/null +++ b/pyEED/core/citation.py @@ -0,0 +1,64 @@ +import sdRDM + +from typing import List, Optional +from pydantic import Field +from sdRDM.base.listplus import ListPlus +from sdRDM.base.utils import forge_signature, IDGenerator +from .author import Author + + +@forge_signature +class Citation(sdRDM.DataModel): + """Information on publication of the entry 📖""" + + id: Optional[str] = Field( + description="Unique identifier of the given object.", + default_factory=IDGenerator("citationINDEX"), + xml="@id", + ) + + doi: Optional[str] = Field( + default=None, + description="DOI of the publication", + ) + + pubmed_id: Optional[str] = Field( + default=None, + description="PubMed ID of the publication", + ) + + medline_id: Optional[str] = Field( + default=None, + description="Medline ID of the publication", + ) + + year: Optional[int] = Field( + default=None, + description="Year of publication", + ) + + authors: List[Author] = Field( + description="Authors of the publication", + default_factory=ListPlus, + multiple=True, + ) + + def add_to_authors( + self, + given_name: Optional[str] = None, + family_name: Optional[str] = None, + id: Optional[str] = None, + ) -> None: + """ + This method adds an object of type 'Author' to attribute authors + + Args: + id (str): Unique identifier of the 'Author' object. Defaults to 'None'. + given_name (): Given name of the author. Defaults to None + family_name (): Family name of the author. Defaults to None + """ + params = {"given_name": given_name, "family_name": family_name} + if id is not None: + params["id"] = id + self.authors.append(Author(**params)) + return self.authors[-1] diff --git a/pyEED/core/dnainfo.py b/pyEED/core/dnainfo.py index 0ed3dc93..a284c9aa 100644 --- a/pyEED/core/dnainfo.py +++ b/pyEED/core/dnainfo.py @@ -4,10 +4,10 @@ from pydantic import Field from sdRDM.base.listplus import ListPlus from sdRDM.base.utils import forge_signature, IDGenerator -from .organism import Organism -from .dnaregiontype import DNARegionType from .dnaregion import DNARegion from .span import Span +from .organism import Organism +from .dnaregiontype import DNARegionType from ..ncbi.seq_io import get_ncbi_entry, _seqio_to_dna_info diff --git a/pyEED/core/dnaregion.py b/pyEED/core/dnaregion.py index 63f0925c..db533d00 100644 --- a/pyEED/core/dnaregion.py +++ b/pyEED/core/dnaregion.py @@ -2,8 +2,8 @@ from typing import Optional from pydantic import Field from sdRDM.base.utils import forge_signature, IDGenerator -from .dnaregiontype import DNARegionType from .abstractregion import AbstractRegion +from .dnaregiontype import DNARegionType @forge_signature diff --git a/pyEED/core/proteininfo.py b/pyEED/core/proteininfo.py index 40e41f23..3a18997d 100644 --- a/pyEED/core/proteininfo.py +++ b/pyEED/core/proteininfo.py @@ -6,13 +6,15 @@ from sdRDM.base.utils import forge_signature, IDGenerator from Bio.Blast import NCBIWWW, NCBIXML from pyEED.core.dnainfo import DNAInfo -from .site import Site +from .dnaregion import DNARegion from .proteinsitetype import ProteinSiteType -from .organism import Organism from .proteinregion import ProteinRegion -from .dnaregion import DNARegion from .span import Span +from .citation import Citation +from .substrate import Substrate +from .organism import Organism from .proteinregiontype import ProteinRegionType +from .site import Site from ..ncbi.seq_io import _seqio_to_nucleotide_info, get_ncbi_entry, get_ncbi_entrys @@ -59,8 +61,8 @@ class ProteinInfo(sdRDM.DataModel): ) coding_sequence_ref: Optional[DNARegion] = Field( - default=DNARegion(), description="Defines the coding sequence of the protein", + default_factory=DNARegion, ) ec_number: Optional[str] = Field( @@ -73,6 +75,17 @@ class ProteinInfo(sdRDM.DataModel): description="Calculated molecular weight of the protein", ) + substrates: List[Substrate] = Field( + description="Promiscuous substrates of the protein", + default_factory=ListPlus, + multiple=True, + ) + + citation: Optional[Citation] = Field( + description="Publication on the protein", + default_factory=Citation, + ) + def add_to_regions( self, type: Optional[ProteinRegionType] = None, @@ -134,6 +147,30 @@ def add_to_sites( self.sites.append(Site(**params)) return self.sites[-1] + def add_to_substrates( + self, + name: Optional[str] = None, + inchi: Optional[str] = None, + smiles: Optional[str] = None, + chebi_id: Optional[str] = None, + id: Optional[str] = None, + ) -> None: + """ + This method adds an object of type 'Substrate' to attribute substrates + + Args: + id (str): Unique identifier of the 'Substrate' object. Defaults to 'None'. + name (): Name of the substrate. Defaults to None + inchi (): InChI code of the substrate. Defaults to None + smiles (): SMILES code of the substrate. Defaults to None + chebi_id (): ChEBI ID of the substrate. Defaults to None + """ + params = {"name": name, "inchi": inchi, "smiles": smiles, "chebi_id": chebi_id} + if id is not None: + params["id"] = id + self.substrates.append(Substrate(**params)) + return self.substrates[-1] + @classmethod def from_ncbi(cls, accession_id: str) -> "ProteinInfo": """ diff --git a/pyEED/core/substrate.py b/pyEED/core/substrate.py new file mode 100644 index 00000000..33339482 --- /dev/null +++ b/pyEED/core/substrate.py @@ -0,0 +1,36 @@ +import sdRDM + +from typing import Optional +from pydantic import Field +from sdRDM.base.utils import forge_signature, IDGenerator + + +@forge_signature +class Substrate(sdRDM.DataModel): + """Promiscuous substrate of an enzyme 🧪""" + + id: Optional[str] = Field( + description="Unique identifier of the given object.", + default_factory=IDGenerator("substrateINDEX"), + xml="@id", + ) + + name: Optional[str] = Field( + default=None, + description="Name of the substrate", + ) + + inchi: Optional[str] = Field( + default=None, + description="InChI code of the substrate", + ) + + smiles: Optional[str] = Field( + default=None, + description="SMILES code of the substrate", + ) + + chebi_id: Optional[str] = Field( + default=None, + description="ChEBI ID of the substrate", + ) diff --git a/pyEED/ncbi/seq_io.py b/pyEED/ncbi/seq_io.py index 2b1361d2..7350853a 100644 --- a/pyEED/ncbi/seq_io.py +++ b/pyEED/ncbi/seq_io.py @@ -1,10 +1,10 @@ import re import secrets -import time +from datetime import datetime from tqdm import tqdm from typing import List from Bio import SeqIO, Entrez -from Bio.SeqFeature import FeatureLocation, CompoundLocation +from pyEED.core.citation import Citation from pyEED.core.dnaregion import DNARegion from pyEED.core.dnaregiontype import DNARegionType from pyEED.core.proteinregion import ProteinRegion diff --git a/pyEED/schemes/pyeed_schema.md b/pyEED/schemes/pyeed_schema.md index e417ec5e..4879c58b 100644 --- a/pyEED/schemes/pyeed_schema.md +++ b/pyEED/schemes/pyeed_schema.md @@ -2,6 +2,8 @@ classDiagram AbstractRegion <-- DNARegion AbstractRegion <-- ProteinRegion + ProteinInfo *-- Citation + ProteinInfo *-- Substrate ProteinInfo *-- DNARegion ProteinInfo *-- ProteinRegion ProteinInfo *-- Site @@ -9,6 +11,7 @@ classDiagram DNAInfo *-- DNARegion DNAInfo *-- Organism AbstractRegion *-- Span + Citation *-- Author DNARegion *-- DNARegionType ProteinRegion *-- ProteinRegionType Site *-- ProteinSiteType @@ -24,6 +27,8 @@ classDiagram +DNARegion coding_sequence_ref +string ec_number +float mol_weight + +Substrate[0..*] substrates + +Citation citation } class DNAInfo { @@ -41,6 +46,26 @@ classDiagram +string cross_reference } + class Citation { + +str doi + +str pubmed_id + +str medline_id + +int year + +Author[0..*] authors + } + + class Author { + +str given_name + +str family_name + } + + class Substrate { + +str name + +str inchi + +str smiles + +str chebi_id + } + class DNARegion { +DNARegionType type } diff --git a/specifications/data_model.md b/specifications/data_model.md index f62e17d4..c476c9ac 100644 --- a/specifications/data_model.md +++ b/specifications/data_model.md @@ -38,9 +38,17 @@ Description of a protein sequence. Additionally, the `ProteinSequence` contains - mol_weight - Type: float - Description: Calculated molecular weight of the protein +- substrates + - Type: [Substrate](#Substrate) + - Description: Promiscuous substrates of the protein + - Multiple: True +- citation + - Type: [Citation](#Citation) + - Description: Publication on the protein + ### DNAInfo Description of a nucleotide sequence 🧬 @@ -92,6 +100,68 @@ Annotation of a region within a sequence 🗺️ +### Citation + +Information on publication of the entry 📖 + +++ +### Author + +Inspect attributes
+ +- doi + - Type: str + - Description: DOI of the publication +- pubmed_id + - Type: str + - Description: PubMed ID of the publication +- medline_id + - Type: str + - Description: Medline ID of the publication +- year + - Type: int + - Description: Year of publication +- authors + - Type: Author + - Description: Authors of the publication + - Multiple: True + +++ +### Substrate + +Promiscuous substrate of an enzyme 🧪 + +Inspect attributes
+ +- given_name + - Type: str + - Description: Given name of the author +- family_name + - Type: str + - Description: Family name of the author + +++ ### DNARegion[_AbstractRegion_] - typeInspect attributes
+ +- name + - Type: str + - Description: Name of the substrate +- inchi + - Type: str + - Description: InChI code of the substrate +- smiles + - Type: str + - Description: SMILES code of the substrate +- chebi_id + - Type: str + - Description: ChEBI ID of the substrate + +