CHEMPHY's repositories
AutoCouple_Python-based
Python Scripts used within the AutoCouple methodology developped by the groups of Prof. Caflisch and Prof. Nevado
awesome-cheminformatics
A curated list of awesome Cheminformatics libraries and software.
AZOrange
AstraZeneca add-ons to Orange.
bioclipse.opentox
OpenTox functionality for Bioclipse.
cheminf-notebooks
Different useful and less useful cheminformatics related notebooks
CNNClustering
Common nearest neighbor clustering
compute_pka
Computes apparent pKa values from QM dat
conda-buildpack
Buildpack for Conda.
CPSP
A python script that uses conformal prediction to predict skin permeability
deepchem
Deep-learning models for Drug Discovery and Quantum Chemistry
DrugAI
Generation and Classification of Drug Like molecule usings Neural Networks
eMolFrag
eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
httk
:exclamation: This is a read-only mirror of the CRAN R package repository. httk — High-Throughput Toxicokinetics
LSRs
Computational workflow to mine the PDB for local structural replacements
merck
Merck Molecular Activity Challenge
ml-organ-tox
Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data
mmpdb
A package to identify matched molecular pairs and use them to predict property changes.
molecule-autoencoder
A project to enable optimization of molecules by transforming them to and from a continuous representation.
oddt
Open Drug Discovery Toolkit
public-PDDI-analysis
migrates from swat-4-med-safety/SW-DDI-catalog/drug-drug-interactions
rdkit
The official sources for the RDKit library
ReactionDecoder
Reaction Decoder Tool (RDT)
REINVENT
Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
rfscorevs_binary
RF-Score-VS binary
sklearn-porter
Transpile trained scikit-learn models to C, Java, JavaScript and others.
smi2sdf3d
3D diverse conformers generation using rdkit
toxFlow
R code for toxFlow application
UGM_2017
2017 RDKit UGM