def test_webel(self):
from cinfony import webel
mol = webel.readstring("smi", "CCC")
desc = mol.calcdesc(webel.getdescs()[5:7])
for d in desc:
if desc[d] != desc[d]:
desc[d] = '?'
expectedDesc = {'AtomCountDescriptor_nAtom': 11.0, 'AutocorrelationDescriptorCharge_ATSc5': 0.0, 'AutocorrelationDescriptorCharge_ATSc4': 0.0, 'AutocorrelationDescriptorCharge_ATSc3': 0.0, 'AutocorrelationDescriptorCharge_ATSc2': 0.0, 'AutocorrelationDescriptorCharge_ATSc1': 0.0}
self.assertEqual(desc,expectedDesc)
def getAvailableDescs(descSet = "all"):
"""
descSet : all, rdk, rdkFP, rdkPhysChem, cdk, webel, obabel
"""
#Get descs from obabel
if "obabel" in toolkitsEnabled:
obabelDescs = [obabelTag+desc for desc in obabel.descs]
else:
obabelDescs = []
#Get descs from RDKit
if "rdk" in toolkitsEnabled:
rdkDescs = [rdkTag+desc for desc in rdk.descs] + [rdkTag+"FingerPrints"]
rdkFP = [rdkTag+"FingerPrints"]
rdkPhysChem = [rdkTag+desc for desc in rdk.descs]
else:
rdkDescs = []
#Get cdk from CDK
if "cdk" in toolkitsEnabled:
cdkDescs = [cdkTag+desc for desc in cdk.descs]
else:
cdkDescs = []
#Get descs from webel
try:
if "webel" in toolkitsEnabled:
webelDescs = [webelTag+desc for desc in webel.getdescs()]
else:
webelDescs = []
except:
print "WARNING: Could not get the descriptors from webel!"
if "webel" in toolkitsEnabled: toolkitsEnabled.remove("webel")
webelDescs = []
if descSet == "all":
cinfonyDesc = obabelDescs + rdkDescs + cdkDescs + webelDescs
elif descSet == "rdk":
cinfonyDesc = rdkDescs
elif descSet == "rdkFP":
cinfonyDesc = rdkFP
elif descSet == "rdkPhysChem":
cinfonyDesc = rdkPhysChem
elif descSet == "cdk":
cinfonyDesc = cdkDescs
elif descSet == "webel":
cinfonyDesc = webelDescs
elif descSet == "obabel":
cinfonyDesc = obabelDescs
else:
print descSet+" Is not an allowed descriptor set specification"
cinfonyDesc = None
return cinfonyDesc