Rosa bulo/pdb and mol2#405
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- The PDB writer would by default not write any default resname, resnum, or occ/fix value That would make the PDB format unreadable to most applications. - There was also a bug in the MOL2 reader, which made it fail if there were non-integer bond-orders in the MOL2 file.
dormrod
requested changes
Jun 15, 2026
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Also please mention your fix in the changelog! https://github.com/SCM-NV/PLAMS/blob/trunk/CHANGELOG.md |
dormrod
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Jun 15, 2026
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Small bugfix for Mol2 reading: Before, Plams would first write bond orders as floats in the mol2 file, but then when reading, floats were not accepted. I now changed the reading code to accept bond orders as floats in the mol2 format.
PDB file writing would not place any default values in the residue, resnum, occ, and fix columns if they were not specifically assigned as properties to the Molecule object. This resulted in a strangely empty format that would not be accepted by any software I know. I changed to print default values in those four columns.