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scrop

self-corrected-retrosynthetic-reaction-predictor

A Robust Self-Corrected Retrosynthetic Reaction Predictor using Neural Transformer Models

shape-it

Updated version of Silicos-it's shape-based alignment tool

show_contacts

PyMOL Plugin for displaying polar contacts

smirnoff-host-guest-simulations

Host-guest binding free energy calculations (mostly setup and analysis) using SMIRNOFF99Frosst.

smirnoff99frosst

A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format

soilphysics

Basic and model-based soil physical analyses

solubility

An implementation of Delaney's ESOL method using the RDKit

spearmint

Spearmint is a package to perform Bayesian optimization according to the algorithms outlined in the paper: Practical Bayesian Optimization of Machine Learning Algorithms. Jasper Snoek, Hugo Larochelle and Ryan P. Adams. Advances in Neural Information Processing Systems, 2012

spider2

standard

🌟 JavaScript Style Guide, with linter & automatic code fixer

starter-academic

🎓 Easily create a beautiful academic résumé or educational website using Hugo, GitHub, and Netlify

stk

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

stk-vis

A cross-platform application for visualization of molecular databases.

synthetic-motor-literature

synthetic-motors

t3

The Tandem Tool (T3) for automated kinetic model generation and refinement

t4-lysozyme-l99a-fah

T4 lysozyme L99A simulation setup for Folding@home

targetexplorer

Database framework with RESTful API for aggregating genomic, structural, and functional data for target protein families.

thermo-length-learning

database of relative hydration free energies and their variances

tinker-openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

torsionfit

Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.

torsionfit_examples

examples and data for torsionfit

trustbutverify

Unit Tests for Protein Force Fields

ugm_2020

Materials from the (virtual) 2020 RDKit UGM

understanding-umap

Understanding the theory behind UMAP

vabene

A Python library for automatically making valid molecular graphs.

voxel-dcgan

A deep generative model of 3D volumetric shapes

vs-utils

Virtual screening and cheminformatics utilities

vscode-standard

VS Code extension for JavaScript Standard Style (`standard`) with automatic fixing