Maciej Wójcikowski 10fbd483bb [MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629) ...

* Add parameter to skip proximity bonding during PDB reading

* Test proximityBonding flag

* Remove multivalent Hs and bonds to metals in PDB

* Add tests for multivalent Hs and metal unbinding

* Remove covalent bonds to waters

* Test unbinding of HOHs

* Refactor funxtions

* Rename flag for cosistency

* Include flavor in double bond perception

* Add metalorganic test (APW ligand)

* Validate input foe IsBlacklistedPair and minor changes.

2017-11-15 06:53:31 +01:00

6.0 KiB

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