Hi,
> I am trying to count how many times a given moiety can be found in a
> database.
>
(...)
> If not, how can it be done with the API?
>
>
You could try something like this, with pybel:
#!/usr/bin/env python
import sys
import pybel
# ref :
# O=C(NCCCC1CCCC1)c1cccc(c1)C(=O)N moldId
substruct = "NC=O"
substructSmart = pybel.Smarts(substruct)
for mol in pybel.readfile("smi", sys.argv[1]):
subtructCount = len(substructSmart.findall(mol)) # That's the data
you're wanting
print substruct, ":", subtructCount, "in", mol.OBMol.GetTitle()
Output:
NC=O : 2 in molId
Is it ok for you?
Regards,
Pascal
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