Parse ligands fixes

Open jamesmkrieger opened this issue 1 year ago • 0 comments

fixes #1870

We may still need to remove or redo fetchPDBLigands, but everything should be fine for now

This makes parsePDBLigand and PDBLigandRecord work now by using parseCCD:

In [1]: from prody import *

In [2]: x = parsePDBLigand('STI')

In [3]: x
Out[3]: <prody.compounds.pdbligands.PDBLigandRecord at 0x7f4823bb2df0>

In [4]: x._rawdata
Out[4]: <StarDataBlock: STI (24 entries and 6 loops)>

In [5]: x.getCanonicalSMILES()
Out[5]: 'Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C'

Jun 29 '24 11:06 jamesmkrieger