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