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The Signature Molecular Descriptor. 2. Enumerating Molecules from Their Extended Valence Sequences
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inferredcites →https://doi.org/10.1002/(sici)1097-0118(199902)30:2<137::aid-jgt7>3.0.co;2-gopenalex-snapshot
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inferredcites →https://doi.org/10.1002/jccs.199300028openalex-snapshot
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inferredcites →https://doi.org/10.1002/jgt.3190030210openalex-snapshot
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inferredcites →https://doi.org/10.1021/c160055a012openalex-snapshot
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inferredcites →https://doi.org/10.1021/ci00008a013openalex-snapshot
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inferredcites →https://doi.org/10.1109/tc.1984.1676411openalex-snapshot
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inferredcites →https://doi.org/10.7551/mitpress/2022.001.0001openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/smll.200900179openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.08.056openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.heliyon.2020.e03861openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jbiotec.2014.03.029openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2003.10.002openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2008.08.004openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ymeth.2016.04.016openalex-snapshot
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inferred← citeshttps://doi.org/10.1186/s13321-022-00674-9openalex-snapshot
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inferred← citeshttps://doi.org/10.4018/ijqspr.2016010101openalex-snapshot
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inferred← citeshttps://doi.org/10.4018/ijqspr.2017070104openalex-snapshot
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inferred← citeshttps://doi.org/10.4230/oasics.gcb.2012.23openalex-snapshot
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inferred← citeshttps://doi.org/10.5006/3844openalex-snapshot
Significance of π–Electrons in the Design of Corrosion Inhibitors for Carbon Steel in Simulated Concrete Pore Solution
inferred← citeshttps://doi.org/10.5936/csbj.201302004openalex-snapshot
COMPARISON AND ENUMERATION OF CHEMICAL GRAPHS
inferred← citeshttps://doi.org/10.6084/m9.figshare.12178002openalex-snapshot
Additional file 1 of CReM: chemically reasonable mutations framework for structure generation
inferred← citeshttps://doi.org/10.6084/m9.figshare.26740850openalex-snapshot
Additional file 1 of CPSign: conformal prediction for cheminformatics modeling
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