Hi,
it seems that it is not possible to read a PDB file after you have read a sdf
file. I don't see this problem on Linux.
Here is an example:
In [1]: from rdkit import Chem
In [2]: pdb=Chem.MolFromPDBFile('D:/testerei/1k74.pdb')
...: pdb is None
...:
Out[2]: False
In [3]: m = Chem.MolFromSmiles('c1ccccc1')
...: block = Chem.MolToMolBlock(m)
...:
In [4]: m = Chem.MolFromMolBlock(block)
In [5]: m
Out[5]: <rdkit.Chem.rdchem.Mol at 0x81f6b40>
In [6]: pdb=Chem.MolFromPDBFile('D:/testerei/1k74.pdb')
In [7]: pdb is None
Out[7]: True
Another problem is that I cannot read pdbs containing metals (e.g. 1vj5)
Is there any workaround for that problem? I hope you can help me...
Best regards
Julia
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