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chembl_structure_pipeline

ChEMBL database structure pipelines

code-server-wrapper

A simple Bash script to assist running code-server on a remote host (e.g. HPC cluster, etc)

cookiecutter-python-project

A Cookiecutter template to create Python 3.6+ projects.

diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

eccpy

ECCpy is a program for EC50 calculation in python.

espsim

Scoring of shape and ESP similarity with RDKit

hello-github-actions

moleculargnn_smiles

The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.

ocypod

Ocypod is a Redis-backed service for orchestrating background jobs. Clients/workers can be written in any language, using HTTP/JSON to queue/fetch jobs, store results, etc.

parameterized

Parameterized testing with any Python test framework

pyenv

Simple Python version management

python_qsub_wrapper

A python module that wraps the son of grid engine qsub utility, primarily designed for use on Sheffield's cluster 'iceberg'.

rdkit

The official sources for the RDKit library

scaffoldgraph

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

software-development

A primer on software development best practices for computational chemistry

sommerkai

Config files for my GitHub profile.

syba

Synthetic Bayesian Classification

task-spooler

A SLURM alternative/job scheduler for a single simulation machine

vfu

Streamlined version of VirtualFlow combining both VFVS and VFLP