Eloy Félix's repositories
RDKitMinimalLib.jl
RDKitMinimalLib wrapper for the Julia programming language
blog_notebooks
blogpost notebooks
rdkit_jupyter_cling
example docker container using rdkit C++ with jupyter notebook
pistache_predictor
ChEMBL Multitask Model C++ REST microservice with ONNX Runtime and Pistache
binder_conda_rdkit
Binder demo repo with environment.yml
chem_tagger
Simple chemical tagger with PubChem synonyms and pyDAWG
fpsim2_binder
FPsim2 similarity search package demo in Binder
GridDataFormats
GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.
iSIM
Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real number descriptors.
MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
MolScribe
Robust Molecular Structure Recognition with Image-to-Graph Generation
sqlalchemy
See the development link for contribution guidelines
zxspectrum_basic
Beginners ZX Spectrum stuff