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Crystallography Open Database

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Lithuania

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Employment (1)

Vilnius University: Vilnius, LT

Employment
Source: Self-asserted source
Antanas Vaitkus

Professional activities (2)

Crystallography Open Database Advisory Board (AB): Vilnius, LT

2022 to present | Advisory Board member
Membership
Source: Self-asserted source
Antanas Vaitkus

Crystallography Open Database (COD): Vilnius, LT

2012 to present | Maintainer, developer, data curator
Membership
Source: Self-asserted source
Antanas Vaitkus

Works (19)

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

Journal of Cheminformatics
2023-12-19 | Journal article
DOI: 10.1186/s13321-023-00780-2
Contributors: Antanas Vaitkus; Andrius Merkys; Thomas Sander; Miguel Quirós; Paul A. Thiessen; Evan E. Bolton; Saulius Gražulis
Source: check_circle
Crossref

PLBD: protein–ligand binding database of thermodynamic and kinetic intrinsic parameters

Database
2023-06-08 | Journal article
DOI: 10.1093/database/baad040
Part of ISSN: 1758-0463
Contributors: Darius Lingė; Marius Gedgaudas; Andrius Merkys; Vytautas Petrauskas; Antanas Vaitkus; Algirdas Grybauskas; Vaida Paketurytė; Asta Zubrienė; Audrius Zakšauskas; Aurelija Mickevičiūtė et al.
Source: Self-asserted source
Antanas Vaitkus

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

Journal of Cheminformatics
2023-02-23 | Journal article
DOI: 10.1186/s13321-023-00692-1
Contributors: Andrius Merkys; Antanas Vaitkus; Algirdas Grybauskas; Aleksandras Konovalovas; Miguel Quirós; Saulius Gražulis
Source: check_circle
Crossref

Proving the correctness of the algorithm for building a crystallographic space group

Journal of Applied Crystallography
2022-06-01 | Journal article
DOI: 10.1107/S1600576722003107
Contributors: Karolis Petrauskas; Andrius Merkys; Antanas Vaitkus; Linas Laibinis; Saulius Gražulis
Source: check_circle
Crossref

OPTIMADE, an API for exchanging materials data

Scientific Data
2021-08 | Journal article
DOI: 10.1038/s41597-021-00974-z
Part of ISSN: 2052-4463
Contributors: Casper W. Andersen; Rickard Armiento; Evgeny Blokhin; Gareth J. Conduit; Shyam Dwaraknath; Matthew L. Evans; Ádám Fekete; Abhijith Gopakumar; Saulius Gražulis; Andrius Merkys et al.
Source: Self-asserted source
Antanas Vaitkus via Crossref Metadata Search

Validation of the Crystallography Open Database using the Crystallographic Information Framework

Journal of Applied Crystallography
2021-04-01 | Journal article
DOI: 10.1107/S1600576720016532
Contributors: Antanas Vaitkus; Andrius Merkys; Saulius Gražulis
Source: check_circle
Crossref

Crystallography Open Database (COD)

Handbook of Materials Modeling
2020-03 | Other
DOI: 10.1007/978-3-319-44677-6_66
Contributors: Saulius Gražulis; Andrius Merkys; Antanas Vaitkus
Source: Self-asserted source
Antanas Vaitkus via Crossref Metadata Search

Crystallography Open Database: History, Development, and Perspectives

Materials Informatics
2019-08 | Other
DOI: 10.1002/9783527802265.ch1
Contributors: Saulius Gražulis; Andrius Merkys; Antanas Vaitkus; Daniel Chateigner; Luca Lutterotti; Peter Moeck; Miguel Quiros; Robert T. Downs; Werner Kaminsky; Armel Le Bail
Source: Self-asserted source
Antanas Vaitkus via Crossref Metadata Search

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

Journal of Applied Crystallography
2019-06-01 | Journal article
DOI: 10.1107/S1600576719004229
Contributors: Yassine El Mendili; Antanas Vaitkus; Andrius Merkys; Saulius Gražulis; Daniel Chateigner; Fabrice Mathevet; Stéphanie Gascoin; Sebastien Petit; Jean-François Bardeau; Marco Zanatta et al.
Source: check_circle
Crossref
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Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database

Journal of Cheminformatics
2018-12 | Journal article
DOI: 10.1186/s13321-018-0279-6
Contributors: Miguel Quirós; Saulius Gražulis; Saulė Girdzijauskaitė; Andrius Merkys; Antanas Vaitkus
Source: check_circle
Crossref

Crystallography Open Database (COD)

Handbook of Materials Modeling
2018-09 | Other
DOI: 10.1007/978-3-319-42913-7_66-1
Contributors: Saulius Gražulis; Andrius Merkys; Antanas Vaitkus
Source: Self-asserted source
Antanas Vaitkus via Crossref Metadata Search

Building a Hyperspectral Library and its Incorporation into Sparse Unmixing for Mineral Identification

IGARSS 2018 - 2018 IEEE International Geoscience and Remote Sensing Symposium
2018-07 | Other
DOI: 10.1109/igarss.2018.8519131
Contributors: Thanh Bui; Beate Orberger; Simon B. Blancher; Ali Mohammad-Djafari; Henry Pilliere; Anne Salaun; Xavier Bourrat; Nicolas Maubec; Thomas Lefevre; Celine Rodriguez et al.
Source: Self-asserted source
Antanas Vaitkus via Crossref Metadata Search

AceDRG: a stereochemical description generator for ligands

Acta Crystallographica Section D Structural Biology
2017-02-01 | Journal article
DOI: 10.1107/s2059798317000067
Contributors: Fei Long; Robert A. Nicholls; Paul Emsley; Saulius Gražulis; Andrius Merkys; Antanas Vaitkus; Garib N. Murshudov
Source: Self-asserted source
Antanas Vaitkus via Crossref Metadata Search

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

Acta Crystallographica Section D Structural Biology
2017-02-01 | Journal article
DOI: 10.1107/s2059798317000079
Contributors: Fei Long; Robert A. Nicholls; Paul Emsley; Saulius Gražulis; Andrius Merkys; Antanas Vaitkus; Garib N. Murshudov
Source: Self-asserted source
Antanas Vaitkus via Crossref Metadata Search

Study of metal coordination sphere parameters derived from the open access Crystallography Open Database

Acta Crystallographica Section A Foundations and Advances
2016-08 | Journal article
DOI: 10.1107/s2053273316096868
Contributors: Antanas Vaitkus; Andrius Merkys; Saulius Gražulis
Source: Self-asserted source
Antanas Vaitkus via Crossref Metadata Search

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

Journal of Applied Crystallography
2016-02-01 | Journal article
DOI: 10.1107/s1600576715022396
Contributors: Andrius Merkys; Antanas Vaitkus; Justas Butkus; Mykolas Okulič-Kazarinas; Visvaldas Kairys; Saulius Gražulis
Source: Self-asserted source
Antanas Vaitkus via Crossref Metadata Search

Computing stoichiometric molecular composition from crystal structures

Journal of Applied Crystallography
2015-01 | Journal article
DOI: 10.1107/s1600576714025904
Contributors: Saulius Gražulis; Andrius Merkys; Antanas Vaitkus; Mykolas Okulič-Kazarinas
Source: Self-asserted source
Antanas Vaitkus via Crossref Metadata Search

Chemical information presentation in the Crystallography Open Database

Acta Crystallographica Section A Foundations and Advances
2014-08-05 | Journal article
DOI: 10.1107/s2053273314082898
Contributors: Andrius Merkys; Agnė Matusevičiūtė; Antanas Vaitkus; Armel Le Bail; Daniel Chateigner; Luca Lutterotti; Miguel Quirós-Olozábal; Mykolas Okulič-Kazarinas; Peter Moeck; Peter Murray-Rust et al.
Source: Self-asserted source
Antanas Vaitkus via Crossref Metadata Search

Launching the Theoretical Crystallography Open Database

Acta Crystallographica Section A Foundations and Advances
2014-08-05 | Journal article
DOI: 10.1107/s2053273314082631
Contributors: Saulius Gražulis; Andrius Merkys; Antanas Vaitkus; Armel Le Bail; Daniel Chateigner; Linas Vilčiauskas; Stefaan Cottenier; Torbjörn Björkman; Peter Murray-Rust
Source: Self-asserted source
Antanas Vaitkus via Crossref Metadata Search
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