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3dunet

alembic

Github mirror of Alembic

binder_conda_rdkit

Binder demo repo with environment.yml

blog

blog_notebooks

blogpost notebooks

cdk_fastapi

chem_tagger

Simple chemical tagger with PubChem synonyms and pyDAWG

docker-postgresql

PostgreSQL Dockerfile on CentOS 7

fpsim2_binder

FPsim2 similarity search package demo in Binder

fpsim_c_warmup

griddataformats

GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.

indigo

Universal cheminformatics libraries, utilities and database search tools

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

n2s

Dead simple name-to-structure with PubChem synonyms

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

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

pistache_predictor

ChEMBL Multitask Model C++ REST microservice with ONNX Runtime and Pistache

pistache_rdkit

rdkit

The official sources for the RDKit library

rdkit_jupyter_cling

example docker container using rdkit C++ with jupyter notebook

rdkitjs_onnx_multitask

rdkitminimallib.jl

RDKitMinimalLib wrapper for the Julia programming language

rust_py_example

sqlalchemy

See the development link for contribution guidelines

stream_maip

streamlit-playground

uspto-tools

yggdrasil

Collection of builder repositories for BinaryBuilder.jl