Computing stoichiometric molecular composition from crystal structures

Por Gražulis, Saulius, Merkys, Andrius, Vaitkus, Antanas, Okulič-Kazarinas, Mykolas
Publicado no J Appl Crystallogr (2015)

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

Por Quirós, Miguel, Gražulis, Saulius, Girdzijauskaitė, Saulė, Merkys, Andrius, Vaitkus, Antanas
Publicado no J Cheminform (2018)

A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD

Por Merkys, Andrius, Mounet, Nicolas, Cepellotti, Andrea, Marzari, Nicola, Gražulis, Saulius, Pizzi, Giovanni
Publicado no J Cheminform (2017)

COD::CIF::Parser: an error-correcting CIF parser for the Perl language

Por Merkys, Andrius, Vaitkus, Antanas, Butkus, Justas, Okulič-Kazarinas, Mykolas, Kairys, Visvaldas, Gražulis, Saulius
Publicado no J Appl Crystallogr (2016)

Validation and extraction of molecular-geometry information from small-molecule databases

Por Long, Fei, Nicholls, Robert A., Emsley, Paul, Gražulis, Saulius, Merkys, Andrius, Vaitkus, Antanas, Murshudov, Garib N.
Publicado no Acta Crystallogr D Struct Biol (2017)

AceDRG: a stereochemical description generator for ligands

Por Long, Fei, Nicholls, Robert A., Emsley, Paul, Gražulis, Saulius, Merkys, Andrius, Vaitkus, Antanas, Murshudov, Garib N.
Publicado no Acta Crystallogr D Struct Biol (2017)

Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration

Por Gražulis, Saulius, Daškevič, Adriana, Merkys, Andrius, Chateigner, Daniel, Lutterotti, Luca, Quirós, Miguel, Serebryanaya, Nadezhda R., Moeck, Peter, Downs, Robert T., Le Bail, Armel
Publicado em 2012