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cxcalc command line script  (ChemAxon LLC)

 
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    ChemAxon LLC cxcalc command line script
    Cxcalc Command Line Script, supplied by ChemAxon LLC, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/command+line/cxcalc+command+line+program/pmc06466478-68-1-6
    Average 90 stars, based on 1 article reviews
    cxcalc command line script - by Bioz Stars, 2026-10
    90/100 stars

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    Related Articles

    other:

    Article Title: Fragment Hits: What do They Look Like and How do They Bind?
    Article Snippet: The cxcalc command line script from ChemAxon was used to compute the p K a values for ionizable groups on the fragment hits.

    Article Title: BioPhytMol: a drug discovery community resource on anti-mycobacterial phytomolecules and plant extracts
    Article Snippet: Molecular formula of each compound was calculated using ChemAxon’s command line program ‘cxcalc’ (version 5.12.0) (https://docs.chemaxon.com/display/ CALCPLUGS/cxcalc+command+line+tool).

    Article Title: BioPhytMol: a drug discovery community resource on anti-mycobacterial phytomolecules and plant extracts
    Article Snippet: Molecular formula of each compound was calculated using ChemAxon’s command line program ‘cxcalc’ (version 5.12.0) ( https://docs.chemaxon.com/display/CALCPLUGS/cxcalc+command+line+tool ).

    Generated:

    Article Title: Property-Unmatched Decoys in Docking Benchmarks
    Article Snippet: .. As part of the current ligand building pipeline,52 ChemAxon’s CXCALC command is used on the 2D SMILES of each molecule to generate protonation and tautomer states at physiologically relevant pH.53 Each protomer is converted to 3D format using CORINA,54 and conformational ensembles of each protomer are generated using OpenEye’s Omega.55 Atomic charges and desolvation penalties are calculated using AMSOL7.1.56 Files are formatted into flexibases for docking with DOCK3.7. ..



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