MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms

Complex Nonlinearities for Audio Signal Processing

A simple walkthrough and template for NEB runs on VASP.

Community guide to using YubiKey for GnuPG and SSH - protect secrets with hardware crypto.

Main InChI repository

Software modular synth

FTDMP is a software system for running docking experiments and scoring/ranking multimeric models.

Comparison of Crystallographic Information Format v1.1 and v2.0 parsers

TemStaPro - a program for protein thermostability prediction using sequence representations from a protein language model.

A real-world example of creating custom datasets in PyTorch Geometric.

Uniform use of Math::MatrixReal and Math::GSL::Matrix.

Some notes on using Gtk3 with Perl

Open Standard for the SMARTS chemical query language (Extends OpenSMILES)

A collection of tools that generate and analyse side-chain rotamer libraries

A formal grammar for the IUPAC InChI identifier.

Open source Java-based chemistry library

Enrichment Networks for Pathway Enrichment Analysis

Library for reading and writing chemistry files

Image analysis is Python

COMA software package for detection of distant evolutionary relationships

PDBFixer fixes problems in PDB files

Antibody Numbering and Antigen Receptor ClassIfication

Iterative Solvers for (Sparse) Linear System of Equations

Documenting a subset of the SMILES language.

I/O library for images produced by 2D X-ray detector

Small angle scattering tools ... but unlike most others, free.

A CIF file finalizer for small molecule crystallography with as much automation as possible.

Browser plugin-free CIF visualization: comparison of the open-source engines