Pinned Repositories
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
SommerKai's Repositories
SommerKai/ChEMBL_Structure_Pipeline
ChEMBL database structure pipelines
SommerKai/code-server-wrapper
A simple Bash script to assist running code-server on a remote host (e.g. HPC cluster, etc)
SommerKai/cookiecutter-python-project
A Cookiecutter template to create Python 3.6+ projects.
SommerKai/DiffDock
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
SommerKai/eccpy
ECCpy is a program for EC50 calculation in python.
SommerKai/espsim
Scoring of shape and ESP similarity with RDKit
SommerKai/hello-github-actions
SommerKai/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.
SommerKai/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.
SommerKai/parameterized
Parameterized testing with any Python test framework
SommerKai/pyenv
Simple Python version management
SommerKai/python_qsub_wrapper
A python module that wraps the son of grid engine qsub utility, primarily designed for use on Sheffield's cluster 'iceberg'.
SommerKai/rdkit
The official sources for the RDKit library
SommerKai/ScaffoldGraph
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
SommerKai/software-development
A primer on software development best practices for computational chemistry
SommerKai/SommerKai
Config files for my GitHub profile.
SommerKai/syba
Synthetic Bayesian Classification
SommerKai/task-spooler
A SLURM alternative/job scheduler for a single simulation machine
SommerKai/VFU
Streamlined version of VirtualFlow combining both VFVS and VFLP