def restructure_dict(dictionary):
restr_dict = dict()
_flag = 0
for key in list(dictionary): # this is for 1
if key == 'molecule_chembl_id':
restr_dict['_id'] = dictionary[key]
if key == 'molecule_structures' and type(
dictionary['molecule_structures']) == dict:
restr_dict['chembl'] = dictionary
_flag = 1
for x, y in iter(dictionary['molecule_structures'].items()):
if x == 'standard_inchi_key':
restr_dict['chembl'].update(dictionary)
restr_dict['chembl'].update({'inchi_key': y})
if x == 'canonical_smiles':
restr_dict['chembl']['smiles'] = y
if x == 'standard_inchi':
restr_dict['chembl']['inchi'] = y
if _flag == 0:
restr_dict['chembl'] = dictionary
del restr_dict['chembl']['molecule_structures']
restr_dict = unlist(restr_dict)
restr_dict = dict_sweep(restr_dict,
vals=[
None, ".", "-", "", "NA", "None", "none", " ",
"Not Available", "unknown", "null"
])
restr_dict = value_convert_to_number(
restr_dict, skipped_keys=["chebi_par_id", "first_approval"])
restr_dict = boolean_convert(restr_dict, [
"topical", "oral", "parenteral", "dosed_ingredient", "polymer_flag",
"therapeutic_flag", "med_chem_friendly", "molecule_properties.ro3_pass"
])
return restr_dict
def reformat(cls, dictionary):
ret_dict = dict()
_flag = 0
for key in list(dictionary):
if key == 'molecule_chembl_id':
ret_dict['_id'] = dictionary[key]
if key == 'molecule_structures' and type(
dictionary['molecule_structures']) == dict:
ret_dict['chembl'] = dictionary
_flag = 1
for x, y in iter(dictionary['molecule_structures'].items()):
if x == 'standard_inchi_key':
ret_dict['chembl'].update(dictionary)
ret_dict['chembl'].update({'inchi_key': y})
if x == 'canonical_smiles':
ret_dict['chembl']['smiles'] = y
if x == 'standard_inchi':
ret_dict['chembl']['inchi'] = y
if _flag == 0:
ret_dict['chembl'] = dictionary
if 'cross_references' in ret_dict['chembl'] and ret_dict['chembl'][
'cross_references']:
ret_dict['chembl'][
'xrefs'] = MoleculeCrossReferenceListTransformer.transform_to_dict(
ret_dict['chembl']['cross_references'])
del ret_dict['chembl']['molecule_structures']
del ret_dict['chembl']['cross_references']
ret_dict = unlist(ret_dict)
# Add "CHEBI:" prefix, standardize the way representing CHEBI IDs
if 'chebi_par_id' in ret_dict['chembl'] and ret_dict['chembl'][
'chebi_par_id']:
ret_dict['chembl']['chebi_par_id'] = 'CHEBI:' + str(
ret_dict['chembl']['chebi_par_id'])
else:
# clean, could be a None
ret_dict['chembl'].pop("chebi_par_id", None)
ret_dict = dict_sweep(ret_dict,
vals=[
None, ".", "-", "", "NA", "None", "none",
" ", "Not Available", "unknown", "null"
])
ret_dict = value_convert_to_number(
ret_dict, skipped_keys=["chebi_par_id", "first_approval"])
ret_dict = boolean_convert(ret_dict, [
"topical", "oral", "parenteral", "dosed_ingredient",
"polymer_flag", "therapeutic_flag", "med_chem_friendly",
"molecule_properties.ro3_pass"
])
return ret_dict
def restructure_dict(dictionary):
restr_dict = dict()
_flag = 0
for key in list(dictionary): # this is for 1
if key == 'molecule_chembl_id':
restr_dict['_id']=dictionary[key]
if key == 'molecule_structures' and type(dictionary['molecule_structures'])==dict:
restr_dict['chembl'] = dictionary
_flag=1
for x,y in iter(dictionary['molecule_structures'].items()):
if x == 'standard_inchi_key':
restr_dict['chembl'].update(dictionary)
restr_dict['chembl'].update({'inchi_key':y})
if x == 'canonical_smiles':
restr_dict['chembl']['smiles'] = y
if x == 'standard_inchi':
restr_dict['chembl']['inchi'] = y
if _flag == 0:
restr_dict['chembl'] = dictionary
if 'cross_references' in restr_dict['chembl'] and restr_dict['chembl']['cross_references']:
restr_dict['chembl']['xrefs'] = restructure_xref(restr_dict['chembl']['cross_references'])
del restr_dict['chembl']['molecule_structures']
del restr_dict['chembl']['cross_references']
restr_dict = unlist(restr_dict)
# Add "CHEBI:" prefix, standardize the way representing CHEBI IDs
if 'chebi_par_id' in restr_dict['chembl'] and restr_dict['chembl']['chebi_par_id']:
restr_dict['chembl']['chebi_par_id'] = 'CHEBI:' + str(restr_dict['chembl']['chebi_par_id'])
else:
# clean, could be a None
restr_dict['chembl'].pop("chebi_par_id",None)
restr_dict = dict_sweep(restr_dict, vals=[None,".", "-", "", "NA", "None","none", " ", "Not Available", "unknown","null"])
restr_dict = value_convert_to_number(restr_dict, skipped_keys=["chebi_par_id","first_approval"])
restr_dict = boolean_convert(restr_dict, ["topical","oral","parenteral","dosed_ingredient","polymer_flag",
"therapeutic_flag","med_chem_friendly","molecule_properties.ro3_pass"])
return restr_dict
def restructure_dict(dictionary):
restr_dict = dict()
d1 = dict()
pred_properties_dict = {}
products_list = []
categories_list = []
enzymes_list = []
targets_list = []
carriers_list = []
transporters_list = []
atccode_list = []
for key, value in iter(dictionary.items()):
if key == 'name' and value:
d1[key] = value
elif key == 'drugbank-id' and value:
id_list = []
if isinstance(value, list):
for ele in value:
if isinstance(ele, collections.OrderedDict):
assert "@primary" in ele
for x, y in iter(ele.items()):
if x == '#text':
# make sure we always have DB ID as drugbank_id
d1.update({'drugbank_id': y})
restr_dict['_id'] = y
if isinstance(ele, str):
key = key.replace('-', '_')
id_list.append(ele)
d1.update({'accession_number': id_list})
elif isinstance(value, dict) or isinstance(
value, collections.OrderedDict):
for x, y in iter(value.items()):
if x == '#text':
key = key.replace('-', '_')
id_list.append(y)
d1.update({key: id_list})
restr_dict['_id'] = y
elif key == 'description':
d1.update({'pharmacology': {key: value}})
elif key == 'groups':
for i, j in iter(value.items()):
d1[key] = j
elif key == 'indication':
d1['pharmacology'].update({key: value})
elif key == 'pharmacodynamics':
d1['pharmacology'].update({key: value})
elif key == 'mechanism-of-action':
key = key.replace('-', '_')
d1['pharmacology'].update({key: value})
elif key == 'toxicity':
d1['pharmacology'].update({key: value})
elif key == 'metabolism':
d1['pharmacology'].update({key: value})
elif key == 'absorption':
d1['pharmacology'].update({key: value})
elif key == 'half-life':
key = key.replace('-', '_')
d1['pharmacology'].update({key: value})
elif key == 'protein-binding':
key = key.replace('-', '_')
d1['pharmacology'].update({key: value})
elif key == 'route-of-elimination':
key = key.replace('-', '_')
d1['pharmacology'].update({key: value})
elif key == 'volume-of-distribution':
key = key.replace('-', '_')
d1['pharmacology'].update({key: value})
elif key == 'clearance':
d1['pharmacology'].update({key: value})
elif key == 'classification' and value:
for m, n in iter(value.items()):
m = m.lower().replace('-', '_')
d1.update({'taxonomy': value})
elif key == 'salts' and value:
salts_list = []
for m, n in iter(value.items()):
if isinstance(n, list):
for ele in n:
for k in ele:
if k == 'name':
salts_list.append(ele[k])
d1.update({key: salts_list})
elif isinstance(n, dict) or isinstance(
n, collections.OrderedDict):
d1.update({key: n['name']})
elif key == 'synonyms' and value:
synonym_list = []
if isinstance(value, collections.OrderedDict):
for x, y in iter(value.items()):
for ele in y:
for name in ele:
if name == '#text':
synonym_list.append(ele[name])
d1.update({key: synonym_list})
elif key == 'products' and value:
def restr_product_dict(dictionary):
products_dict = {}
for x in dictionary:
if x == 'name':
products_dict[x] = dictionary[x]
elif x == 'dosage-form':
products_dict['dosage_form'] = dictionary[x]
elif x == 'strength':
products_dict[x] = dictionary[x]
elif x == 'route':
products_dict[x] = dictionary[x]
elif x == 'over-the-counter':
products_dict['otc'] = dictionary[x]
elif x == 'generic':
products_dict[x] = dictionary[x]
elif x == 'ndc-id':
products_dict['ndc_id'] = dictionary[x]
elif x == 'ndc-product-code':
products_dict['ndc_product_code'] = dictionary[x]
elif x == 'dpd-id':
products_dict['dpd'] = dictionary[x]
elif x == 'started-marketing-on':
products_dict[x.replace('-', '_')] = dictionary[x]
elif x == 'ended-marketing-on':
products_dict[x.replace('-', '_')] = dictionary[x]
elif x == 'fda-application-number':
products_dict[x.replace('-', '_')] = dictionary[x]
elif x == 'approved':
products_dict[x] = dictionary[x]
elif x == 'country':
products_dict[x] = dictionary[x]
elif x == 'source':
products_dict[x] = dictionary[x]
return products_dict
for x, y in iter(value.items()):
if isinstance(y, dict) or isinstance(y,
collections.OrderedDict):
_d = restr_product_dict(y)
products_list.append(_d)
elif isinstance(y, list):
for _d in y:
products_list.append(restr_product_dict(_d))
elif key == 'packagers' and value:
pack_list = []
for pack in value:
for pack1 in value[pack]:
for s in pack1:
if s == 'name' and pack1[s]:
pack_list.append(pack1[s])
d1.update({key: pack_list})
elif key == 'manufacturers' and value:
manuf_list = []
for x, y in iter(value.items()):
if isinstance(y, dict) or isinstance(y,
collections.OrderedDict):
for i in y:
if i == '#text':
manuf_list.append(y[i])
d1.update({key: manuf_list})
if isinstance(y, list):
for i in y:
for m, n in iter(i.items()):
if m == '#text':
manuf_list.append(n)
d1.update({key: manuf_list})
elif key == 'categories' and value:
for x, y in iter(value.items()):
d1.update({key: y})
elif key == "snp-effects" and value:
key = key.replace('-', '_')
d1['pharmacology'].update({key: value})
elif key == "snp-adverse-drug-reactions" and value:
key = key.replace('-', '_')
d1['pharmacology'].update({key: value})
elif key == 'affected-organisms' and value:
for x, y in iter(value.items()):
key = key.replace('-', '_')
d1['pharmacology'].update({key: value["affected-organism"]})
elif key == 'ahfs-codes' and value:
for x in value:
key = key.replace('-', '_')
d1.update({key: value[x]})
elif key == 'food-interactions' and value:
food_interaction_list = []
for x, y in iter(value.items()):
if isinstance(y, list):
key = key.replace('-', '_')
for i in y:
food_interaction_list.append(i)
d1.update({key: food_interaction_list})
else:
d1.update({key: y})
elif key == 'drug-interactions' and value:
key = key.replace('-', '_')
for x, y in iter(value.items()):
d1.update({key: y})
elif key == 'sequences' and value:
for x, y in iter(value.items()):
for i in y:
if i == '@format':
str1 = y[i] + '_sequences'
d1[str1] = y['#text'].replace('\n', ' ')
elif key == 'experimental-properties' and value:
d1_exp_properties = {}
def restr_properties_dict(dictionary):
for x, y in iter(dictionary.items()):
k1 = dictionary['kind']
k1 = k1.lower().replace(' ', '_').replace('-', '_')
if k1 == "isoelectric_point":
# make sure value are floats, if intervals, then list(float)
try:
d1_exp_properties[k1] = float(dictionary['value'])
except ValueError:
# not a float, maybe a range ? "5.6 - 7.6"
vals = dictionary['value'].split("-")
try:
for i, val in enumerate([v for v in vals]):
vals[i] = float(val)
logging.info("Document ID '%s' has a range " % restr_dict["_id"] + \
"as isoelectric_point: %s" % vals)
d1_exp_properties[k1] = vals
except ValueError as e:
# not something we can handle, skip it
logging.warning("Document ID '%s' has non-convertible " % restr_dict["_id"] + \
" value for isoelectric_point, field ignored: %s" % dictionary['value'])
continue
else:
d1_exp_properties[k1] = dictionary['value']
return d1_exp_properties
for ele in value:
key = key.replace('-', '_')
if isinstance(value[ele], list):
for _d in value[ele]:
_d = restr_properties_dict(_d)
d1.update({key: _d})
if isinstance(value[ele], dict) or isinstance(
value[ele], collections.OrderedDict):
_d = restr_properties_dict(value[ele])
d1.update({key: _d})
elif key == 'calculated-properties' and value:
def restr_properties_dict(dictionary):
for x in dictionary:
k = dictionary['kind']
k = k.lower().replace(' ', '_').replace('-', '_')
pred_properties_dict[k] = dictionary['value']
if dictionary['kind'] == "IUPAC Name":
d1.update({'iupac': dictionary['value']})
elif dictionary['kind'] == "SMILES":
d1.update({'smiles': dictionary['value']})
elif dictionary['kind'] == "Molecular Formula":
d1.update({'formula': dictionary['value']})
elif dictionary['kind'] == "InChI":
d1.update({'inchi': dictionary['value']})
elif dictionary['kind'] == "InChIKey":
if dictionary['value'][0:9] == 'InChIKey=':
d1.update({'inchi_key': dictionary['value'][9:]})
else:
d1.update({'inchi_key': dictionary['value']})
elif dictionary['kind'] == "Molecular Weight":
d1.update({'weight': {'average': dictionary['value']}})
elif dictionary['kind'] == "Monoisotopic Weight":
d1['weight'].update(
{'monoisotopic': dictionary['value']})
for x, y in iter(value.items()):
if isinstance(y, list):
for _d in y:
_d = restr_properties_dict(_d)
if isinstance(y, dict) or isinstance(y,
collections.OrderedDict):
_d = restr_properties_dict(y)
elif key == 'external-identifiers' and value:
for ele in value['external-identifier']:
for x in ele:
if x == 'resource':
if ele[x] == "Drugs Product Database (DPD)":
d1['dpd'] = ele['identifier']
elif ele[x] == "KEGG Drug":
d1['kegg_drug'] = ele['identifier']
elif ele[x] == "KEGG Compound":
d1['kegg_compound'] = ele['identifier']
elif ele[x] == "National Drug Code Directory":
d1['ndc_directory'] = ele['identifier']
elif ele[x] == "PharmGKB":
d1['pharmgkb'] = ele['identifier']
elif ele[x] == "UniProtKB":
d1['uniprotkb'] = ele['identifier']
elif ele[x] == "Wikipedia":
d1['wikipedia'] = ele['identifier']
elif ele[x] == "ChemSpider":
d1['chemspider'] = ele['identifier']
elif ele[x] == "ChEBI":
d1['chebi'] = ele['identifier']
elif ele[x] == "PubChem Compound":
d1['pubchem_compound'] = ele['identifier']
elif ele[x] == "PubChem Substance":
d1['pubchem_substance'] = ele['identifier']
elif ele[x] == "UniProtKB":
d1['uniprotkb'] = ele['identifier']
elif ele[x] == "GenBank":
d1['genbank'] = ele['identifier']
else:
source = ele[x].lower().replace('-', '_').replace(
' ', '_')
d1[source] = ele['identifier']
elif key == 'external-links' and value:
if isinstance(value['external-link'], list):
for ele in value['external-link']:
for x in ele:
try:
resource = ele['resource']
d1[resource.lower().replace('.', '_')] = ele['url']
except:
pass
else:
try:
resource = ele['resource']
d1[resource.lower().replace('.', '_')] = ele['url']
except:
pass
elif key == 'patents' and value:
if isinstance(value, dict):
for x in value:
d1.update({key: value[x]})
elif key == 'international-brands' and value:
key = key.lower().replace('-', '_')
d1.update({key: value['international-brand']})
elif key == 'mixtures' and value:
d1.update({key: value['mixture']})
elif key == 'pathways' and value:
_li = []
def restr_pathway_dict(dictionary):
_dict = {}
for x, y in iter(dictionary.items()):
if x == 'smpdb-id':
_dict.update({'smpdb_id': y})
elif x == 'name':
_dict.update({x: y})
elif x == 'drugs':
_dict.update({x: y['drug']})
elif x == 'enzymes':
_dict.update({x: y})
return _dict
if isinstance(value['pathway'], list):
for ele in value['pathway']:
_dict = restr_pathway_dict(ele)
_li.append(_dict)
d1.update({key: _li})
elif isinstance(value['pathway'], dict) or isinstance(
value['pathway'], OrderedDict):
_dict = restr_pathway_dict(value['pathway'])
d1.update({key: _dict})
elif key == 'targets' and value:
if isinstance(value['target'], list):
for dictionary in value['target']:
_dict = restr_protein_dict(dictionary)
targets_list.append(_dict)
elif isinstance(value['target'], dict) or isinstance(
value['target'], OrderedDict):
_dict = restr_protein_dict(value['target'])
targets_list.append(_dict)
elif key == 'enzymes' and value:
if isinstance(value['enzyme'], list):
for dictionary in value['enzyme']:
_dict = restr_protein_dict(dictionary)
enzymes_list.append(_dict)
elif isinstance(value['enzyme'], dict) or isinstance(
value['enzyme'], OrderedDict):
_dict = restr_protein_dict(value['enzyme'])
enzymes_list.append(_dict)
elif key == 'transporters' and value:
if isinstance(value['transporter'], list):
for dictionary in value['transporter']:
_dict = restr_protein_dict(dictionary)
transporters_list.append(_dict)
elif isinstance(value['transporter'], dict) or isinstance(
value['transporter'], OrderedDict):
_dict = restr_protein_dict(value['transporter'])
transporters_list.append(_dict)
elif key == 'carriers' and value:
if isinstance(value['carrier'], list):
for dictionary in value['carrier']:
_dict = restr_protein_dict(dictionary)
carriers_list.append(_dict)
elif isinstance(value['carrier'], dict) or isinstance(
value['carrier'], OrderedDict):
_dict = restr_protein_dict(value['carrier'])
carriers_list.append(_dict)
elif key == 'atc-codes' and value:
def restr_atccode_dict(dictionary):
for x in dictionary:
if x == '@code':
atccode_list.append(dictionary[x])
return atccode_list
if isinstance(value['atc-code'], list):
for _d in value['atc-code']:
restr_atccode_dict(_d)
elif isinstance(value['atc-code'], dict) or isinstance(
value['atc-code'], OrderedDict):
restr_atccode_dict(value['atc-code'])
d1['atc_codes'] = atccode_list
d1['targets'] = targets_list
d1['carriers'] = carriers_list
d1['enzymes'] = enzymes_list
d1['transporters'] = transporters_list
d1['predicted_properties'] = pred_properties_dict
d1['products'] = products_list
restr_dict['drugbank'] = d1
restr_dict = unlist(restr_dict)
restr_dict = dict_sweep(restr_dict,
vals=[
None, math.inf, "INF", ".", "-", "", "NA",
"none", " ", "Not Available", "unknown",
"null", "None"
])
if restr_dict["drugbank"].get(
'inchi_key') == "IOFPEOPOAMOMBE-MRVPVSSYSA-N":
print(repr(restr_dict["drugbank"].get("pdb")))
restr_dict = boolean_convert(restr_dict, [
"predicted_properties.mddr_like_rule",
"predicted_properties.bioavailability",
"predicted_properties.ghose_filter",
"predicted_properties.rule_of_five", "products.generic",
"products.otc", "products.approved", "products.pediatric-extension"
])
restr_dict = value_convert_to_number(restr_dict,
skipped_keys=[
"dpd", "chemspider", "chebi",
"pubchem_compound",
"pubchem_substance", "bindingdb"
])
return restr_dict
def restructure_dict(dictionary):
restr_dict = dict()
d1 = dict()
pred_properties_dict = {}
exp_prop_dict = {}
products_list = []
categories_list = []
enzymes_list = []
targets_list = []
carriers_list = []
transporters_list = []
atccode_list = []
xrefs_dict = {}
xrefs_pubchem_dict = {}
for key, value in iter(dictionary.items()):
if key == 'name' and value:
d1[key] = value
elif key == 'drugbank-id' and value:
# NOTE: 'drugbank.drugbank_id' has been moved to 'drugbank.id'
key = 'id'
id_list = []
if isinstance(value, list):
for ele in value:
if isinstance(ele, collections.OrderedDict):
assert "@primary" in ele
for x, y in iter(ele.items()):
if x == '#text':
# make sure we always have DB ID as drugbank_id (now 'id')
d1.update({key: y})
restr_dict['_id'] = y
if isinstance(ele, str):
id_list.append(ele)
d1.update({'accession_number': id_list})
elif isinstance(value, dict) or isinstance(
value, collections.OrderedDict):
for x, y in iter(value.items()):
if x == '#text':
id_list.append(y)
d1.update({key: id_list})
restr_dict['_id'] = y
elif key == 'description':
d1.update({'pharmacology': {key: value}})
elif key == 'groups':
for i, j in iter(value.items()):
d1[key] = j
elif key == 'indication':
d1['pharmacology'].update({key: value})
elif key == 'pharmacodynamics':
d1['pharmacology'].update({key: value})
elif key == 'mechanism-of-action':
key = key.replace('-', '_')
d1['pharmacology'].update({key: value})
elif key == 'toxicity':
d1['pharmacology'].update({key: value})
elif key == 'metabolism':
d1['pharmacology'].update({key: value})
elif key == 'absorption':
d1['pharmacology'].update({key: value})
elif key == 'half-life':
key = key.replace('-', '_')
d1['pharmacology'].update({key: value})
elif key == 'protein-binding':
key = key.replace('-', '_')
d1['pharmacology'].update({key: value})
elif key == 'route-of-elimination':
key = key.replace('-', '_')
d1['pharmacology'].update({key: value})
elif key == 'volume-of-distribution':
key = key.replace('-', '_')
d1['pharmacology'].update({key: value})
elif key == 'clearance':
d1['pharmacology'].update({key: value})
elif key == 'classification' and value:
for m, n in iter(value.items()):
m = m.lower().replace('-', '_')
d1.update({'taxonomy': value})
elif key == 'salts' and value:
salts_list = []
for m, n in iter(value.items()):
if isinstance(n, list):
for ele in n:
for k in ele:
if k == 'name':
salts_list.append(ele[k])
d1.update({key: salts_list})
elif isinstance(n, dict) or isinstance(
n, collections.OrderedDict):
d1.update({key: n['name']})
elif key == 'synonyms' and value:
synonym_list = []
if isinstance(value, collections.OrderedDict):
for x, y in iter(value.items()):
for ele in y:
for name in ele:
if name == '#text':
synonym_list.append(ele[name])
d1.update({key: synonym_list})
elif key == 'products' and value:
def restr_product_dict(dictionary):
products_dict = {}
for x in dictionary:
if x == 'name':
products_dict[x] = dictionary[x]
elif x == 'dosage-form':
products_dict['dosage_form'] = dictionary[x]
elif x == 'strength':
products_dict[x] = dictionary[x]
elif x == 'route':
products_dict[x] = dictionary[x]
elif x == 'over-the-counter':
products_dict['otc'] = dictionary[x]
elif x == 'generic':
products_dict[x] = dictionary[x]
elif x == 'ndc-id':
products_dict['ndc_id'] = dictionary[x]
elif x == 'ndc-product-code':
products_dict['ndc_product_code'] = dictionary[x]
elif x == 'dpd-id':
products_dict['dpd'] = dictionary[x]
elif x == 'started-marketing-on':
products_dict[x.replace('-', '_')] = dictionary[x]
elif x == 'ended-marketing-on':
products_dict[x.replace('-', '_')] = dictionary[x]
elif x == 'fda-application-number':
products_dict[x.replace('-', '_')] = dictionary[x]
elif x == 'approved':
products_dict[x] = dictionary[x]
elif x == 'country':
products_dict[x] = dictionary[x]
elif x == 'source':
products_dict[x] = dictionary[x]
return products_dict
for x, y in iter(value.items()):
if isinstance(y, dict) or isinstance(y,
collections.OrderedDict):
_d = restr_product_dict(y)
products_list.append(_d)
elif isinstance(y, list):
for _d in y:
products_list.append(restr_product_dict(_d))
elif key == 'packagers' and value:
pack_list = []
for pack in value:
for pack1 in value[pack]:
for s in pack1:
if s == 'name' and pack1[s]:
pack_list.append(pack1[s])
d1.update({key: pack_list})
elif key == 'manufacturers' and value:
manuf_list = []
for x, y in iter(value.items()):
if isinstance(y, dict) or isinstance(y,
collections.OrderedDict):
for i in y:
if i == '#text':
manuf_list.append(y[i])
d1.update({key: manuf_list})
if isinstance(y, list):
for i in y:
for m, n in iter(i.items()):
if m == '#text':
manuf_list.append(n)
d1.update({key: manuf_list})
elif key == 'categories' and value:
for x, y in iter(value.items()):
d1.update({key: y})
elif key == "snp-effects" and value:
key = key.replace('-', '_')
d1['pharmacology'].update({key: value})
elif key == "snp-adverse-drug-reactions" and value:
key = key.replace('-', '_')
d1['pharmacology'].update({key: value})
elif key == 'affected-organisms' and value:
for x, y in iter(value.items()):
key = key.replace('-', '_')
d1['pharmacology'].update({key: value["affected-organism"]})
elif key == 'ahfs-codes' and value:
for x in value:
key = key.replace('-', '_')
xrefs_dict.update({key: value[x]})
elif key == 'food-interactions' and value:
food_interaction_list = []
for x, y in iter(value.items()):
if isinstance(y, list):
key = key.replace('-', '_')
for i in y:
food_interaction_list.append(i)
d1.update({key: food_interaction_list})
else:
d1.update({key: y})
elif key == 'drug-interactions' and value:
key = key.replace('-', '_')
for x, y in iter(value.items()):
d1.update({key: y})
elif key == 'sequences' and value:
for x, y in iter(value.items()):
for i in y:
if i == '@format':
str1 = y[i] + '_sequences'
d1[str1] = y['#text'].replace('\n', ' ')
elif key == 'experimental-properties' and value:
key = 'experimental_properties'
def restr_properties_dict(dictionary):
# Note: the side effect of this function sets a global variable
for x, y in iter(dictionary.items()):
k1 = dictionary['kind']
k1 = k1.lower().replace(' ', '_').replace('-', '_')
if k1 == "isoelectric_point":
# make sure value are floats, if intervals, then list(float)
try:
exp_prop_dict[k1] = float(dictionary['value'])
except ValueError:
# not a float, maybe a range ? "5.6 - 7.6"
vals = dictionary['value'].split("-")
try:
for i, val in enumerate([v for v in vals]):
vals[i] = float(val)
logging.info("Document ID '%s' has a range " % restr_dict["_id"] + \
"as isoelectric_point: %s" % vals)
exp_prop_dict[k1] = vals
except ValueError as e:
# not something we can handle, skip it
logging.warning("Document ID '%s' has non-convertible " % restr_dict["_id"] + \
" value for isoelectric_point, field ignored: %s" % dictionary['value'])
continue
else:
exp_prop_dict[k1] = dictionary['value']
for ele in value:
if isinstance(value[ele], list):
for _d in value[ele]:
restr_properties_dict(_d)
elif isinstance(value[ele], dict) or isinstance(
value[ele], collections.OrderedDict):
restr_properties_dict(value[ele])
else:
raise ValueError(
"Unexpted type for 'experimental-properties'")
elif key == 'calculated-properties' and value:
def restr_properties_dict(dictionary):
for x in dictionary:
k = dictionary['kind']
k = k.lower().replace(' ', '_').replace('-', '_')
if dictionary['kind'] == "IUPAC Name":
d1.update({'iupac': dictionary['value']})
elif dictionary['kind'] == "Traditional IUPAC Name":
d1.update(
{'traditional_iupac_name': dictionary['value']})
elif dictionary['kind'] == "SMILES":
d1.update({'smiles': dictionary['value']})
elif dictionary['kind'] == "Molecular Formula":
d1.update({'formula': dictionary['value']})
elif dictionary['kind'] == "InChI":
d1.update({'inchi': dictionary['value']})
elif dictionary['kind'] == "InChIKey":
if dictionary['value'][0:9] == 'InChIKey=':
d1.update({'inchi_key': dictionary['value'][9:]})
else:
d1.update({'inchi_key': dictionary['value']})
elif dictionary['kind'] == "Molecular Weight":
d1.update({'weight': {'average': dictionary['value']}})
elif dictionary['kind'] == "Monoisotopic Weight":
d1['weight'].update(
{'monoisotopic': dictionary['value']})
else:
pred_properties_dict[k] = dictionary['value']
for x, y in iter(value.items()):
if isinstance(y, list):
for _d in y:
_d = restr_properties_dict(_d)
if isinstance(y, dict) or isinstance(y,
collections.OrderedDict):
_d = restr_properties_dict(y)
elif key == 'external-identifiers' and value:
kegg_dict = {}
for ele in value['external-identifier']:
for x in ele:
if x == 'resource':
if ele[x] == "Drugs Product Database (DPD)":
xrefs_dict['dpd'] = ele['identifier']
elif ele[x] == "KEGG Drug":
kegg_dict['did'] = ele['identifier']
xrefs_dict['kegg'] = kegg_dict
elif ele[x] == "KEGG Compound":
kegg_dict['cid'] = ele['identifier']
xrefs_dict['kegg'] = kegg_dict
elif ele[x] == "PharmGKB":
xrefs_dict['pharmgkb'] = ele['identifier']
elif ele[x] == "Wikipedia":
wiki_dict = {'url_stub': ele['identifier']}
xrefs_dict['wikipedia'] = wiki_dict
elif ele[x] == "ChemSpider":
xrefs_dict['chemspider'] = ele['identifier']
elif ele[x] == "ChEBI":
xrefs_dict['chebi'] = 'CHEBI:' + str(
ele['identifier'])
elif ele[x] == "PubChem Compound":
xrefs_pubchem_dict['cid'] = ele['identifier']
elif ele[x] == "PubChem Substance":
xrefs_pubchem_dict['sid'] = ele['identifier']
else:
source = ele[x].lower().replace('-', '_').replace(
' ', '_')
xrefs_dict[source] = ele['identifier']
elif key == 'external-links' and value:
if isinstance(value['external-link'], list):
for ele in value['external-link']:
for x in ele:
try:
resource = ele['resource']
xrefs_dict[resource.lower().replace(
'.', '_')] = ele['url']
except:
pass
else:
try:
resource = ele['resource']
d1[resource.lower().replace('.', '_')] = ele['url']
except:
pass
elif key == 'patents' and value:
if isinstance(value, dict):
for x in value:
d1.update({key: value[x]})
elif key == 'international-brands' and value:
key = key.lower().replace('-', '_')
d1.update({key: value['international-brand']})
elif key == 'mixtures' and value:
# only accept mixture entries that have more than 1 ingredient
mixture_lst = []
for mixture in value['mixture']:
if isinstance(mixture, collections.OrderedDict):
if '+' in mixture['ingredients']:
ingredient_lst = mixture['ingredients'].split(" + ")
mixture['ingredients'] = ingredient_lst
mixture_lst.append(mixture)
if mixture_lst:
### remove duplicates from the mixture_lst
# convert 'ingredients' to tuples
for m in mixture_lst:
m['ingredients'] = tuple(m['ingredients'])
# remove duplicates by converting each dict to key-value tuple
unique_mix_lst = [
dict(t) for t in {tuple(d.items())
for d in mixture_lst}
]
# convert 'ingredients' back to list
for m in unique_mix_lst:
m['ingredients'] = list(m['ingredients'])
# save results
d1.update({key: unique_mix_lst})
elif key == 'pathways' and value:
_li = []
def restr_pathway_dict(dictionary):
_dict = {}
for x, y in iter(dictionary.items()):
if x == 'smpdb-id':
_dict.update({'smpdb_id': y})
elif x == 'name':
_dict.update({x: y})
elif x == 'drugs':
pass
elif x == 'enzymes':
pass
return _dict
if isinstance(value['pathway'], list):
for ele in value['pathway']:
_dict = restr_pathway_dict(ele)
_li.append(_dict)
d1.update({key: _li})
elif isinstance(value['pathway'], dict) or isinstance(
value['pathway'], OrderedDict):
_dict = restr_pathway_dict(value['pathway'])
_li.append(_dict)
d1.update({key: _li})
elif key == 'targets' and value:
if isinstance(value['target'], list):
for dictionary in value['target']:
_dict = restr_protein_dict(dictionary)
targets_list.append(_dict)
elif isinstance(value['target'], dict) or isinstance(
value['target'], OrderedDict):
_dict = restr_protein_dict(value['target'])
targets_list.append(_dict)
elif key == 'enzymes' and value:
if isinstance(value['enzyme'], list):
for dictionary in value['enzyme']:
_dict = restr_protein_dict(dictionary)
enzymes_list.append(_dict)
elif isinstance(value['enzyme'], dict) or isinstance(
value['enzyme'], OrderedDict):
_dict = restr_protein_dict(value['enzyme'])
enzymes_list.append(_dict)
elif key == 'transporters' and value:
if isinstance(value['transporter'], list):
for dictionary in value['transporter']:
_dict = restr_protein_dict(dictionary)
transporters_list.append(_dict)
elif isinstance(value['transporter'], dict) or isinstance(
value['transporter'], OrderedDict):
_dict = restr_protein_dict(value['transporter'])
transporters_list.append(_dict)
elif key == 'carriers' and value:
if isinstance(value['carrier'], list):
for dictionary in value['carrier']:
_dict = restr_protein_dict(dictionary)
carriers_list.append(_dict)
elif isinstance(value['carrier'], dict) or isinstance(
value['carrier'], OrderedDict):
_dict = restr_protein_dict(value['carrier'])
carriers_list.append(_dict)
elif key == 'atc-codes' and value:
def restr_atccode_dict(dictionary):
for x in dictionary:
if x == '@code':
atccode_list.append(dictionary[x])
return atccode_list
if isinstance(value['atc-code'], list):
for _d in value['atc-code']:
restr_atccode_dict(_d)
elif isinstance(value['atc-code'], dict) or isinstance(
value['atc-code'], OrderedDict):
restr_atccode_dict(value['atc-code'])
xrefs_dict['atc_codes'] = atccode_list
d1['targets'] = targets_list
d1['carriers'] = carriers_list
d1['enzymes'] = enzymes_list
d1['transporters'] = transporters_list
d1['predicted_properties'] = pred_properties_dict
d1['experimental_properties'] = exp_prop_dict
d1['products'] = products_list
if xrefs_pubchem_dict:
xrefs_dict['pubchem'] = xrefs_pubchem_dict
d1['xrefs'] = xrefs_dict
restr_dict['drugbank'] = d1
restr_dict = unlist(restr_dict, [
"drugbank.accession_number", "drugbank.id", "drugbank.chebi",
"drugbank.inchi"
], [])
restr_dict = boolean_convert(restr_dict, [
"patents.pediatric-extension", "predicted_properties.mddr_like_rule",
"predicted_properties.bioavailability",
"predicted_properties.ghose_filter",
"predicted_properties.rule_of_five", "products.generic",
"products.otc", "products.approved", "products.pediatric-extension"
])
# 'int' types
restr_dict = int_convert(
restr_dict,
include_keys=[
"drugbank.pharmacology.snp_adverse_drug_reactions.reaction.pubmed-id",
"drugbank.pharmacology.snp_effects.effect.pubmed-id",
"drugbank.predicted_properties.physiological_charge",
"drugbank.predicted_properties.rotatable_bond_count",
"drugbank.predicted_properties.h_bond_acceptor_count",
"drugbank.predicted_properties.h_bond_donor_count",
"drugbank.predicted_properties.number_of_rings",
"drugbank.xrefs.guide_to_pharmacology", "drugbank.xrefs.iuphar"
])
# 'float' types
restr_dict = float_convert(
restr_dict,
include_keys=[
"drugbank.experimental_properties.caco2_permeability",
"drugbank.experimental_properties.molecular_weight",
"drugbank.experimental_properties.hydrophobicity",
"drugbank.weight.monoisotopic", "drugbank.weight.average",
"drugbank.predicted_properties.molecular_weight",
"drugbank.predicted_properties.monoisotopic_weight"
])
# Mixed types coerced to floats
restr_dict = float_convert(
restr_dict,
include_keys=[
"drugbank.experimental_properties.logp",
"drugbank.experimental_properties.logs",
"drugbank.predicted_properties.logp",
"drugbank.predicted_properties.logs",
"drugbank.predicted_properties.pka_(strongest_basic)",
"drugbank.predicted_properties.pka_(strongest_acidic)",
"drugbank.predicted_properties.refractivity",
"drugbank.predicted_properties.polarizability",
"drugbank.predicted_properties.polar_surface_area_(psa)"
])
restr_dict = dict_sweep(restr_dict,
vals=[
None, math.inf, "INF", ".", "-", "", "NA",
"none", " ", "Not Available", "unknown",
"null", "None"
])
return restr_dict