rdkit-orig icon indicating copy to clipboard operation
rdkit-orig copied to clipboard

Compatibility with sdf files served by the PDB

Open jandom opened this issue 12 years ago • 0 comments

SDFs provided by the PDB (Protein Data Bank) have a slightly different format than what RDKit is expecting.

Example file that would fail with the old code http://www.rcsb.org/pdb/download/downloadLigandFiles.do?ligandIdList=XK2&structIdList=1HVR&instanceType=all&excludeUnobserved=false&includeHydrogens=false

The old error was:


Post-condition Violation Element '' not found Violation occurred on line 91 in file /home/jandom/workspace/rdkit/Code/GraphMol/PeriodicTable.h Failed Expression: anum>-1


jandom avatar May 10 '13 23:05 jandom