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One-Dimensional Molecular Representations and Similarity Calculations: Methodology and Validation
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inferredcites →https://doi.org/10.1007/978-1-4757-2711-1openalex-snapshot
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inferredcites →https://doi.org/10.1007/bf01533070openalex-snapshot
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inferredcites →https://doi.org/10.1016/0378-4754(88)90129-2openalex-snapshot
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inferredcites →https://doi.org/10.1016/c2013-0-03277-xopenalex-snapshot
Introduction to Dynamic Programming
inferredcites →https://doi.org/10.1016/s0092-8240(83)80020-2openalex-snapshot
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inferredcites →https://doi.org/10.1021/ci00005a017openalex-snapshot
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inferredcites →https://doi.org/10.1021/ci00005a018openalex-snapshot
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inferredcites →https://doi.org/10.1021/ci00017a026openalex-snapshot
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inferredcites →https://doi.org/10.1021/ci00022a012openalex-snapshot
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inferredcites →https://doi.org/10.1023/a:1008066310669openalex-snapshot
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inferred← citeshttps://doi.org/10.2139/ssrn.4758162openalex-extracted
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inferred← citeshttps://doi.org/10.1002/9783527618279.ch33openalex-snapshot
Similarity Searching in Chemical Structure Databases
inferred← citeshttps://doi.org/10.1002/aris.2009.1440430108openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chin.200449217openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.201000075openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qsar.200610052openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_5openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-031-81728-1_32openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00044-011-9722-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-005-9026-yopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-007-9122-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10847-017-0773-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-006-2153-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-018-9825-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s13596-025-00821-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s40242-017-6487-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00249-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00265-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12345-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/c2014-1-02188-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.aca.2017.09.041openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jfda.2015.04.005openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jfda.2017.12.006openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jlumin.2014.06.002openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.05.008openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jphotobiol.2015.04.030openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.lddd.2025.100021openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molliq.2017.09.113openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molliq.2018.07.029openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.129945openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.talanta.2005.02.016openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.08.010openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1359-6446(02)02411-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1367-5931(02)00329-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1574-1400(06)02009-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1877-1173(10)91006-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00242openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c03087openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci030283popenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jm020266bopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jm050563ropenalex-snapshot
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inferred← citeshttps://doi.org/10.1038/aps.2008.6openalex-snapshot
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inferred← citeshttps://doi.org/10.1273/cbij.21.11openalex-snapshot
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