Audrius Kalpokas

icon location Edinburgh icon location Full time alchemist & PhD student @michellab - Developing FEP protocols for drug discovery.

Results 3 issues of Audrius Kalpokas

Stereochemistry assigned to a non-stereochemical atom

**Describe the bug** Using the isomeric SMILES for this [molecule](https://pubchem.ncbi.nlm.nih.gov/compound/PCSK9-macrocyclic-peptide-inhibitor-MK-0616#section=Isomeric-SMILES), nitrogen(atom 27) gets assigned as a stereoatom when it should not be one. This can be clearly seen when enumerating...

bug

[BUG] mol.move().align() fails to align two proteins

2 comment

**Describe the bug** This might more of a feature request rather than a bug report _per se_, since I don't think `mol.move().align()` was orignally designed to work with proteins. I...

bug

Add Protein FEP Functionality

This PR introduces protein FEP functionality to BioSimSpace and allows for creating of hybrid protein/peptide systems with single or multiple simultaneous modifications, which can include point mutations to canonical or...