Name: Maciej Wójcikowski
Type: User
Company: @merckgroup
Bio: Data Scientist, Cheminformatician, Python programmer, Lead @oddt developer,
Cheminformatics Lead, DiCE, @merckgroup
Twitter: wojcikowskim
Location: Warsaw
Maciej Wójcikowski's Projects
Random Forest - a curated list of resources regarding random forest
Conda recipes for the bioconda channel.
Simplified and standard interface to Open Babel, RDKit and the CDK
Conda build recipe for Open Babel
Deep-learning models for Drug Discovery and Quantum Chemistry
DiSCuS - Database System for Compound Selection
DiSCuS deployment scripts and required code
Distributed computation in Python
Repository of Docker images created by Continuum Analytics
Repository to host the Docker images files used in conda-forge
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)
Simple package for fast molecular similarity searches
Control PyMol sessions via iPython
Tool to easily start up an IPython cluster on different schedulers.
Resources used to create the myChEMBL virtual machine
Open Drug Discovery Toolkit
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Files necessary to create OpenBabel's binary packages (deb and rpm)
Open Drug Discovery Toolkit
A cheminformatic extension for the SQLAlchemy database toolkit.
RDKit integration to SQLAlchemy
The official sources for the RDKit library
scikit-learn: machine learning in Python
Compiled Decision Trees for scikit-learn
Slurm: A Highly Scalable Workload Manager
Fix for keyboard/mouse/tablet being detected as joystick in Linux