def test_draw_grid(client):
res = client.post(
"/draw/grid",
json={
"compounds": {"identifier": "inchi", "compounds": test_compounds["inchi"]}
},
)
assert res.status_code == 200
res_json = res.get_json()
assert len(res_json["svg"]) > 50000
def test_mass(client):
res = client.post(
"/properties/mass",
json={
"compounds": {"identifier": "inchi", "compounds": test_compounds["inchi"]}
},
)
assert res.status_code == 200
res_json = res.get_json()
assert len(res_json["mass"]) == 4
assert all(x > 200 for x in res_json["mass"].values())
def test_id_conversion(client):
res = client.post(
"/properties/convert",
json={
"compounds": {"identifier": "inchi", "compounds": test_compounds["inchi"]},
"target_identifier": "smiles",
},
)
assert res.status_code == 200
res_json = res.get_json()
assert len(res_json["compounds"]["compounds"]) == 4
assert all(len(x) > 10 for x in res_json["compounds"]["compounds"])
def test_calculate_fingerprints(client, fingerprint_type, fingerprint_args):
res = client.post(
"/fingerprints/calculate",
json={
"query": {
"identifier": "inchi",
"compounds": test_compounds["inchi"][:2]
},
"fingerprint_type": fingerprint_type,
"fingerprint_args": fingerprint_args,
},
)
assert res.status_code == 200
res_json = res.get_json()
assert all(len(x) == 2 for x in res_json.values())
def test_tautomerize(client):
res = client.post(
"/tautomers/enumerate",
json={
"compounds": {
"identifier": "inchi",
"compounds": test_compounds["inchi"][:2],
},
"max_tautomers": 5,
},
)
assert res.status_code == 200
res_json = res.get_json()
assert len(res_json["tautomers"]) == 2
assert tuple(len(v["compounds"])
for v in res_json["tautomers"].values()) == (1, 4)
def test_similarity_threshold_fp(client):
res = client.post(
"/fingerprints/similarity_threshold",
json={
"query": {
"identifier": "inchi",
"compounds": ["a", "b", "c"],
"fingerprints": ["880DF", "881DF", "870E0"],
},
"threshold": 0.8,
},
)
assert res.status_code == 200
res_json = res.get_json()
assert all(len(x) == 1 for x in res_json.values())
assert res_json["query"][0] == "0"
assert res_json["target"][0] == "1"
def test_murcko_scaffold(client):
res = client.post(
"/fingerprints/murcko_scaffold",
json={
"query": {
"identifier":
"smiles",
"compounds": [
"O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)C",
"CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5",
],
},
},
)
assert res.status_code == 200
res_json = res.get_json()
assert res_json["scaffolds"]["compounds"][0] == "c1ccccc1"
def test_canonicalize(client):
res = client.post(
"/tautomers/canonicalize",
json={
"compounds": {
"identifier": "inchi",
"compounds": test_compounds["inchi"][:2],
},
"standardize": True,
},
)
assert res.status_code == 200
res_json = res.get_json()
assert len(res_json["canonical"]) == 2
assert res_json["canonical"]["identifier"] == "inchi"
assert len(res_json["canonical"]["compounds"]) == 2
assert len(res_json["skipped"]) == 0
def test_maximum_common_substructure(client):
res = client.post(
"/fingerprints/maximum_common_substructure",
json={
"query": {
"identifier":
"smiles",
"compounds": [
"O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)C",
"CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC",
"c1(C=O)cc(OC)c(O)cc1",
],
},
},
)
assert res.status_code == 200
res_json = res.get_json()
assert res_json["substructure"]["compounds"] == "COC1:C:C(C):C:C:C:1O"
def test_organic(client):
res = client.post(
"/properties/organic",
json={
"compounds": {
"identifier": "smiles",
"compounds": [
r"COc1ccc(CCN2CCCn3c2nc4N(C)C(=O)N(CC(C)C)C(=O)c34)cc1OC",
r"[Pb]",
],
}
},
)
assert res.status_code == 200
res_json = res.get_json()
print(res_json)
assert len(res_json["organic"]) == 2
assert tuple(res_json["organic"].values()) == (True, False)
def test_substructure(client, substructure_args):
res = client.post(
"/fingerprints/substructure",
json={
"query": {
"identifier": "inchi",
"compounds": test_compounds["inchi"][:2]
},
"target": {
"identifier": "smiles",
"compounds": test_compounds["smiles"][1:4],
},
"substructure_args": substructure_args,
},
)
assert res.status_code == 200
res_json = res.get_json()
assert all(len(x) == 1 for x in res_json.values())
assert len(res_json["match"][0][0]) == 41
def test_similarity(client, fingerprint_type, fingerprint_args):
res = client.post(
"/fingerprints/similarity",
json={
"query": {
"identifier": "inchi",
"compounds": test_compounds["inchi"][:2]
},
"target": {
"identifier": "smiles",
"compounds": test_compounds["smiles"][1:4],
},
"fingerprint_type": fingerprint_type,
"fingerprint_args": fingerprint_args,
},
)
assert res.status_code == 200
res_json = res.get_json()
assert all(len(x) == 6 for x in res_json.values())
def test_compound_identity(client):
res = client.post(
"/fingerprints/compound_identity",
json={
"query": {
"identifier": "inchi",
"compounds": test_compounds["inchi"][:2]
},
"target": {
"identifier": "smiles",
"compounds": test_compounds["smiles"][1:4],
},
},
)
assert res.status_code == 200
res_json = res.get_json()
assert all(len(x) == 1 for x in res_json.values())
assert res_json["query"][0] == "1"
assert res_json["target"][0] == "0"