Pinned Repositories
54A8_parameters
aizynthfinder
A tool for retrosynthetic planning
BrepPhylo
phylogenetic reconstruction of BCR lineages
openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
papers-for-molecular-design-using-DL
List of molecular design using Generative AI and Deep Learning
Qptuna
QPTUNA: QSAR model building with the optuna framework
BrepPhylo
phylogenetic reconstruction of BCR lineages
MDplot
MDplot: Visualise Molecular Dynamics
Reinvent
ReinventCommunity
CMargreitter's Repositories
CMargreitter/openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
CMargreitter/papers-for-molecular-design-using-DL
List of molecular design using Generative AI and Deep Learning
CMargreitter/Qptuna
QPTUNA: QSAR model building with the optuna framework
CMargreitter/54A8_parameters
CMargreitter/aizynthfinder
A tool for retrosynthetic planning
CMargreitter/BrepPhylo
phylogenetic reconstruction of BCR lineages
CMargreitter/ChemCharts
ChemCharts is a module that allows you to plot chemical space in various figure types
CMargreitter/datamol
Molecular Processing Made Easy.
CMargreitter/DockStream
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
CMargreitter/DockStreamCommunity
CMargreitter/e3_diffusion_for_molecules
CMargreitter/EquiBind
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
CMargreitter/espsim
Scoring of shape and ESP similarity with RDKit
CMargreitter/Gooey
Turn (almost) any Python command line program into a full GUI application with one line
CMargreitter/Icolos
Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
CMargreitter/icolos_pmx_paper_2022
CMargreitter/IcolosCommunity
Repository contains jupyter notebooks illustrating the use of the Icolos workflow manager
CMargreitter/IcolosData
Contains the data required for the example workflows and jupyter notebooks utilizing the Icolos workflow manager
CMargreitter/MMP_project
Code for paper
CMargreitter/PaRoutes
Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
CMargreitter/pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
CMargreitter/Reinvent
CMargreitter/reinvent-chemistry
CMargreitter/reinvent-models
CMargreitter/reinvent-scoring
CMargreitter/ReinventCommunity
CMargreitter/ReTReK
ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge
CMargreitter/science-paper-rf-machine-learned-scoring-2022
CMargreitter/TamGent
Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design