Christian Margreitter's repositories
openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
aizynthfinder
A tool for retrosynthetic planning
BrepPhylo
phylogenetic reconstruction of BCR lineages
ChemCharts
ChemCharts is a module that allows you to plot chemical space in various figure types
datamol
Molecular Processing Made Easy.
DockStream
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
EquiBind
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
espsim
Scoring of shape and ESP similarity with RDKit
Gooey
Turn (almost) any Python command line program into a full GUI application with one line
Icolos
Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
IcolosCommunity
Repository contains jupyter notebooks illustrating the use of the Icolos workflow manager
IcolosData
Contains the data required for the example workflows and jupyter notebooks utilizing the Icolos workflow manager
MMP_project
Code for paper
papers-for-molecular-design-using-DL
List of molecular design using Generative AI and Deep Learning
PaRoutes
Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
ReTReK
ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge
TamGent
Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design