Dear OpenBabel team!
Please consider PubChem Comound with ID 74935604
https://pubchem.ncbi.nlm.nih.gov/compound/74935604
The InChI reads as
InChI=1S/C21H30O2.C11H16O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)2
1(3,4)23-19(20)13-15;1-2-3-4-5-9-6-10(12)8-11(13)7-9/h11-13,16-17,22H,5-10H2
Dear developers,
I want to generate 3d coordinates reproducibly.
This issue came up in the past,
https://github.com/openbabel/openbabel/issues/1934
with the suggested solution to provide an enviroment variable like so:
export OB_RANDOM_SEED=42
My question: The page mentioned says #2241 is
Hi Anonymous,
There is a one-line change source change that governs this behaviour, and
it's one that I've changed in the past, and maybe it should be an option.
If you have compiled Open Babel yourself, all you need to do is change
"return true" to "return false" in the right place.
The thing
Hi,
I want to use openbabel to validate a SMILES string. I tried this:
#!/usr/bin/env python3
from openbabel import openbabel
mol = openbabel.OBMol()
obConversion = openbabel.OBConversion()
obConversion.SetInFormat('smi')
# case_1: success is True
success = obConversion.ReadString(mol,