Alignment and comparison of small molecules read from .sdf files represented as Gaussian Mixture Models.

A Python package for calculating molecular features

The code from the paper "An automated protocol for modelling peptide substrates to proteases"

Package to model peptide substrates bound to annotated protease structures and run promiscuity analysis

A tool for retrosynthetic planning

Tools and routines to calculate distances between synthesis routes and to cluster them.

VMD configuration files

Program to calculate GEM Hermites and multipoles with either a numerical or analytical fit from a Gaussian formatted checkpoint file.

Gaussian Approximation Potential Training

automated reaction profile generation

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

Accurately speed up AutoDock Vina

PRML algorithms implemented in Python

Molecular structure optimizer

Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods

Use RMarkdown to generate PDF Conference Posters via HTML

Protein-Ligand Interaction Fingerprints

Python 3 framework to facilitate verification, validation and uncertainty quantification (VVUQ) for a wide variety of simulations.

Comprehensive list of color palettes available in R ❤️🧡💛💚💙💜

Library for defining molecular objects to create simulation and analysis programs

A set of tools for manipulating and doing calculations on wwPDB macromolecule structure files