CReM fragment datatabses (v1)
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CReM fragment databases of version v1, created by CReM v0.3. A single fragment database contains multiple fragments sets, which names are accessible by cremdb_get_set_names -i fragments.db chembl36_v1.db only organic atoms (C,N,O,S,P,F,Cl,Br,I) chembl36 set: all structures from ChEMBL36 chembl36_noalerts set: structures without any of alerts from BMS, Dundee, Glaxo, Inpharmatica and PAINS chembl36_noalerts_sa25 set: structures without alerts and having maximum SA score 2.5 chembl36_noalerts_sa2 set: structures without alerts and having maximum SA score 2
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Zenodo创建时间：
2026-06-16
