iwatobipen

plotters

A rust drawing library for high quality data plotting for both WASM and native, statically and realtimely 🦀 📈🚀

pathos

parallel graph management and execution in heterogeneous computing

REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

bsky

A cli application for bluesky social

brename

A practical cross-platform command-line tool for safely batch renaming files/directories via regular expression

posebusters

Plausibility checks for generated molecule poses.

GromacsWrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).

DynamicBind

repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model

molpal

active learning for accelerated high-throughput virtual screening

IgLM

Generative Language Modeling for Antibody Design

scikit-mol

scikit-learn classes for molecular vectorization using RDKit

tblite

Light-weight tight-binding framework

rxdock

RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]

protocolGromacs

Automatic gromacs protocol from preparation to production with ligand parametrization through

alphafold2rave

lig3dlens

TS

Thompson Sampling

lightweight-registration

ccpbiosim-2023

Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week

gruenifai

Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space

RLDOCK

SeparatedTopologies

Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).

BindingNet

EDTSurf

mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/

SASS

AmorProt

Code for "AmorProt: Amino Acid Molecular Fingerprints Repurposing-based Protein Fingerprint" (https://doi.org/10.1021/acs.biochem.3c00253)

scipion-chem

Base Scipion plugin defining objects and protocols for CHEMoinformatics

recombined_libraries

jazzy-frontend

Web front end that allows the visualisation of Jazzy hydrogen-bond strengths.

openmm_benchmark

OpenMM benchmark Repo