Pinned Repositories
cbl_migrator
Migrates Oracle DBs to PostgreSQL, MySQL and SQLite
chembl_multitask_model
Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS
ChEMBL_Structure_Pipeline
ChEMBL database structure pipelines
FPSim2
Simple package for fast molecular similarity searches
potsim2
PotSim2: Simple package to segment and compare protein potential grids
blog_notebooks
blogpost notebooks
pistache_predictor
ChEMBL Multitask Model C++ REST microservice with ONNX Runtime and Pistache
rdkit_jupyter_cling
example docker container using rdkit C++ with jupyter notebook
rdkitjs_onnx_multitask
RDKitMinimalLib.jl
RDKitMinimalLib wrapper for the Julia programming language
eloyfelix's Repositories
eloyfelix/RDKitMinimalLib.jl
RDKitMinimalLib wrapper for the Julia programming language
eloyfelix/blog_notebooks
blogpost notebooks
eloyfelix/rdkit_jupyter_cling
example docker container using rdkit C++ with jupyter notebook
eloyfelix/pistache_predictor
ChEMBL Multitask Model C++ REST microservice with ONNX Runtime and Pistache
eloyfelix/rdkitjs_onnx_multitask
eloyfelix/3dunet
eloyfelix/alembic
Github mirror of Alembic
eloyfelix/binder_conda_rdkit
Binder demo repo with environment.yml
eloyfelix/blog
eloyfelix/cdk_fastapi
eloyfelix/chem_tagger
Simple chemical tagger with PubChem synonyms and pyDAWG
eloyfelix/docker-postgresql
PostgreSQL Dockerfile on CentOS 7
eloyfelix/fpsim2_binder
FPsim2 similarity search package demo in Binder
eloyfelix/fpsim_c_warmup
eloyfelix/GridDataFormats
GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.
eloyfelix/Indigo
Universal cheminformatics libraries, utilities and database search tools
eloyfelix/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.
eloyfelix/MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
eloyfelix/n2s
Dead simple name-to-structure with PubChem synonyms
eloyfelix/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
eloyfelix/pandas
Flexible and powerful data analysis / manipulation library for Python, providing labeled data structures similar to R data.frame objects, statistical functions, and much more
eloyfelix/pistache_rdkit
eloyfelix/rdkit
The official sources for the RDKit library
eloyfelix/rust_py_example
eloyfelix/sqlalchemy
See the development link for contribution guidelines
eloyfelix/streamlit-playground
eloyfelix/uspto-tools
eloyfelix/Yggdrasil
Collection of builder repositories for BinaryBuilder.jl
eloyfelix/zxspectrum_basic
Beginners ZX Spectrum stuff