Andrius Merkys's repositories
ChemOnomatopist
Give molecule a name
Chemistry-OpenSMILES
OpenSMILES format reader and writer
Graph-HanserJauffretKaufmann
All cycles in Perl Graph
Graph-Nauty
Perl bindings for Nauty
BespokeSynth
Software modular synth
ChEMBL-duplicate-test
Attempt to repeat the ChEMBL duplicate test as described in O'Boyle (2012), doi:10.1186/1758-2946-4-22
Data-Validate-OpenAPI
Validate and untaint input parameters via OpenAPI schema
DBIx-MyParsePP
Read-only release history for DBIx-MyParsePP
foolscap
remote object-messaging for Python+Twisted
freesasa
C-library for calculating Solvent Accessible Surface Areas
gnn-custom-dataset-example
A real-world example of creating custom datasets in PyTorch Geometric
Graph
Perl class for direct graph data structures and algorithms
Graph-Geometric
Geometric graphs in Perl
Graph-Grammar
Grammar for graphs
Graph-MoreUtils
Utilities for graphs
Graph-SSSR
Smallest set of smallest rings in Perl Graph
inchi-grammar
A formal grammar for the IUPAC InChI identifier.
Math-Matrix-MaybeGSL
Uniform use of Math::MatrixReal and Math::GSL::Matrix.
MixtureFitting
R package for fitting mixture distributions to data using various approaches
mychem-code
Mychem is an extension for MySQL that makes possible to use cheminformatics functions within SQL queries.
nanovg
Antialiased 2D vector drawing library on top of OpenGL for UI and visualizations.
OpenAPI-Render
Rendering tools for OpenAPI v3
OPTIMADE
Specification of a common REST API for access to materials databases
OPTIMADE-PropertyDefinitions
Perl API to OPTIMADE Property Definitions
voronota
Voronota is a software tool for analyzing three-dimensional structures of biological macromolecules using the Voronoi diagram of atomic balls.