mwojcikowski
Data Scientist, Cheminformatician, Python programmer, Lead @oddt developer, Cheminformatics Lead, DiCE, @merckgroup
@merckgroupWarsaw
Pinned Repositories
sklearn-compiledtrees
Compiled Decision Trees for scikit-learn
discus-deploy
DiSCuS deployment scripts and required code
FastJTNNpy3
AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
rdkit
The official sources for the RDKit library
smina
oddt
Open Drug Discovery Toolkit
rfscorevs
RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening
rfscorevs_binary
RF-Score-VS binary
openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
rdkit
The official sources for the RDKit library
mwojcikowski's Repositories
mwojcikowski/smina
mwojcikowski/discus-deploy
DiSCuS deployment scripts and required code
mwojcikowski/FastJTNNpy3
AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
mwojcikowski/rdkit
The official sources for the RDKit library
mwojcikowski/rdkit-docker
mwojcikowski/oddt
Open Drug Discovery Toolkit
mwojcikowski/opendrugdiscovery
Open Drug Discovery Toolkit
mwojcikowski/awesome-random-forest
Random Forest - a curated list of resources regarding random forest
mwojcikowski/bioconda-recipes
Conda recipes for the bioconda channel.
mwojcikowski/conda-openbabel
Conda build recipe for Open Babel
mwojcikowski/deepchem
Deep-learning models for Drug Discovery and Quantum Chemistry
mwojcikowski/discus
DiSCuS - Database System for Compound Selection
mwojcikowski/distributed
Distributed computation in Python
mwojcikowski/docker-images
Repository of Docker images created by Continuum Analytics
mwojcikowski/docker-images-1
Repository to host the Docker images files used in conda-forge
mwojcikowski/FPSim2
Simple package for fast molecular similarity searches
mwojcikowski/ipython-cluster-helper
Tool to easily start up an IPython cluster on different schedulers.
mwojcikowski/mod
mwojcikowski/mychembl
Resources used to create the myChEMBL virtual machine
mwojcikowski/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
mwojcikowski/openbabel-packages
Files necessary to create OpenBabel's binary packages (deb and rpm)
mwojcikowski/razi
A cheminformatic extension for the SQLAlchemy database toolkit.
mwojcikowski/rdalchemy
RDKit integration to SQLAlchemy
mwojcikowski/scikit-learn
scikit-learn: machine learning in Python
mwojcikowski/sklearn-compiledtrees
Compiled Decision Trees for scikit-learn
mwojcikowski/slurm
Slurm: A Highly Scalable Workload Manager
mwojcikowski/superdude
mwojcikowski/udev-joystick-blacklist
Fix for keyboard/mouse/tablet being detected as joystick in Linux
mwojcikowski/UGM_2017
2017 RDKit UGM
mwojcikowski/USR-VS
istar-based webserver that implements the ultrafast shape recognition algorithms