<i>AceDRG</i>: a stereochemical description generator for ligands

Fei Long, Robert A. Nicholls, Paul Emsley, +4

Acta Crystallographica Section D Structural Biology

Validation of the Crystallography Open Database using the Crystallographic Information Framework

Antanas Vaitkus, Andrius Merkys, S. Gražulis

Journal of Applied Crystallography

Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database

M. Quirós, S. Gražulis, Saulė Girdzijauskaitė, +2

Journal of Cheminformatics

Crystal StructureEngineeringStructural BioinformaticsMolecular BiologyComputational Chemistry +18

Computing stoichiometric molecular composition from crystal structures

S. Gražulis, Andrius Merkys, Antanas Vaitkus, +1

Journal of Applied Crystallography

Materials ScienceCrystal StructureEngineeringNatural SciencesStructure Determination +11

<i>COD::CIF::Parser</i>: an error-correcting CIF parser for the Perl language

Andrius Merkys, Antanas Vaitkus, Justas Butkus, +3

Journal of Applied Crystallography

A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database

Antanas Vaitkus, Andrius Merkys, Thomas Sander, +4

Journal of Cheminformatics

X-ray CrystallographyCrystal StructureEngineeringMolecular BiologyComputational Chemistry +16

Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions

Andrius Merkys, Antanas Vaitkus, Algirdas Grybauskas, +3

Journal of Cheminformatics

OPTIMADE, an API for exchanging materials data

Casper Welzel Andersen, Rickard Armiento, Evgeny Blokhin, +52

Repository KITopen (Karlsruhe Institute of Technology)

EngineeringMaterial SelectionMaterial SystemMaterial HandlingOptimade Api +18

Raman Open Database: first interconnected Raman–X-ray diffraction open-access resource for material identification

Yassine El Mendili, Antanas Vaitkus, Andrius Merkys, +17

Journal of Applied Crystallography

X-ray CrystallographyRaman Open DatabaseCrystal StructureX-ray SpectroscopyEngineering +15

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Matthew L. Evans, J. Bergsma, Andrius Merkys, +55

Digital Discovery

Optical MaterialsEngineeringDatabasesMaterial SelectionSemantic Web +26