ArticleJournal of cheminformatics2012
The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem.
Article in Journal of cheminformatics, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
8 citing papers in PubMed.
- Chemical Species Ontology for Data Integration and Knowledge Discovery.Journal of chemical information and modeling · 2023Article
- Knowledge Engineering in Chemistry: From Expert Systems to Agents of Creation.Accounts of chemical research · 2023Article
- Chemical reaction network knowledge graphs: the OntoRXN ontology.Journal of cheminformatics · 2022Article
- Automated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation Mechanism Using the Knowledge Graph Technology.Journal of chemical information and modeling · 2021Article
- Article
- A possible extension to the RInChI as a means of providing machine readable process data.Journal of cheminformatics · 2017Article
- PubChemRDF: towards the semantic annotation of PubChem compound and substance databases.Journal of cheminformatics · 2015Article
- Data model, dictionaries, and desiderata for biomolecular simulation data indexing and sharing.Journal of cheminformatics · 2014Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
: This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.