86698c801848975de9a21fb17093e045b6271ea3,rdkit_fixer.py,,PreparePDBMol,#,94

Before Change


    residue_mols = OrderedDict(sorted(residue_mols.items(), key=lambda x: x[1].GetNumAtoms()))

    // check if we have all templates
    for resname in unique_resname:
        if resname not in residue_mols and resname not in ["HOH"]:
            raise ValueError("There is no template for residue "%s"" % resname)

    // reset B.O. using templates
    for resname in residue_mols.keys():
        template = residue_mols[resname]
        new_mol = AssignPDBResidueBondOrdersFromTemplate(template, new_mol)

After Change


                residue_mols[data[0]] = res

    // remove single atom templates
    residue_mols = dict((k, v) for k, v in residue_mols.items() if v.GetNumAtoms() > 1)

    // order residues by increasing size
    residue_mols = OrderedDict(sorted(residue_mols.items(), key=lambda x: x[1].GetNumAtoms()))
Italian Trulli
In pattern: SUPERPATTERN

Frequency: 3

Non-data size: 6

Instances


Project Name: oddt/oddt
Commit Name: 86698c801848975de9a21fb17093e045b6271ea3
Time: 2018-05-17
Author: maciek@wojcikowski.pl
File Name: rdkit_fixer.py
Class Name:
Method Name: PreparePDBMol


Project Name: philipperemy/keras-activations
Commit Name: b605766feed453f15039bf5336806f86b0a8efd3
Time: 2018-10-05
Author: premy@cogent.co.jp
File Name: keract/keract.py
Class Name:
Method Name: get_activations


Project Name: jazzband/django-debug-toolbar
Commit Name: e403821323d529980407c05da77409c7e1c5c2a0
Time: 2008-09-08
Author: rob@cogit8.org
File Name: debug_toolbar/panels/headers.py
Class Name: HeaderDebugPanel
Method Name: content