Not tested
# script RD_descript.py
print "Hello from RD_descript "
from cinfony import rdk
from rdkit import Chem
from rdkit.Chem import AvailDescriptors
for d in AvailDescriptors.descDict:
print d
suppl = open("Nom file","r")
w = Chem.SDWriter("SDF File")
numRead = 0
numStructures = 0
for m in suppl:
numRead += 1
if m != None:
numStructures += 1
smi = Chem.MolToSmiles(m.strip())
m.SetProp("SMILES",smi)
print smi
for d in AvailDescriptors.descDict:
# print d
pr = AvailDescriptors.descDict[d]( m.strip())
# print str(pr)
m.SetProp(d,str(pr))
w.write(m)
print "nombre initiale = " + str(numRead )
print "nombre finale = " + str(numStructures)
From: Damjan Krstajic [mailto:[email protected]]
Sent: mercredi, 2. juin 2010 11:21
To: [email protected]
Subject: [Rdkit-discuss] RDKit descriptors batch
Hello,
I would like to use RDKit to calculate descriptors. I am interested in a batch
program which would calculate the RDKit descriptors from a smiles file (.smi).
I don't have any experience with Python. Do you have any advice on how to
create the batch program? I am prepared to code it and give it to you so that
others can use it.
Thanks
DK
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