openpharmacophore.molecular_systems.exceptions.DifferentNumAtomsError: Ligand contains 27 atoms, while smiles contains 40 atoms

uibcdf / OpenPharmacophore

An open library to work with pharmacophores.

https://www.uibcdf.org/OpenPharmacophore

MIT License

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openpharmacophore.molecular_systems.exceptions.DifferentNumAtomsError: Ligand contains 27 atoms, while smiles contains 40 atoms #86

Open JeongSooNa opened 1 month ago

JeongSooNa commented 1 month ago

I get this error in python, using openpharmacophore modules

raise DifferentNumAtomsError( openpharmacophore.molecular_systems.exceptions.DifferentNumAtomsError: Ligand contains 27 atoms, while smiles contains 40 atoms

Is there any specific formats in pdb and ligand, in openpharmacophore package? the smiles is "CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccccc4)OC)OCCCCCN" and I get printed 27 in print(ligand.n_atoms)