WebNov 6, 2012 · B, Top ten hits retrieved by a USRCAT search with all pharmacophore weigts and probe radius set to 1.0. Comparison of enrichment factors achieved by the USR, Electroshape and USRCAT methods. WebRDKit: USRDescriptor.h File Reference Main Page Related Pages Namespaces Classes Files RDKit Deprecated List Namespaces Classes Files File List Abbreviations.h AcidBaseCatalogEntry.h AcidBaseCatalogParams.h AcidBaseCatalogUtils.h AlignMolecules.h AlignPoints.h AndQuery.h MMFF/AngleBend.h UFF/AngleBend.h
Thread: [Rdkit-discuss] USR/USRCAT implementation in RDKit
WebAug 28, 2013 · Dear all, A c++ implementation and Python wrappers of the ultrafast shape recognition (USR) descriptor (Ballester and Richards, J. Comput. Chem. (2007), 28, 1711) and the USR CREDO atom types (USRCAT) descriptor (Schreyer and Blundell, J. Cheminf. (2012), 4, 27) are now available for the RDKit. WebJan 28, 2024 · USRCAT. USRCAT是基于形状的方法,它的工作速度非常快。. 代码是免费提供的,如果要使用代码,用户需要安装它。. 形状相似性是分子的3D形状的比对,其基于如果分子的形状重叠良好如果可以相似的原理。. 基于形状筛选有效地用于先导化合物优化,并通 … lawnbacker
RDKit:运用RDKit计算USRCAT(形状相似性) - 知乎专栏
WebApr 11, 2024 · 写入单个分子. 单个分子可以使用 rdkit.Chem 中存在的几个函数转换为文本。. 例如, 对于 SMILES:. >>> m = Chem.MolFromMolFile ('data/chiral.mol') #从mol文件中读 … WebModule checks interactions between two molecules and creates interacion fingerprints. oddt.fingerprints.ECFP(mol, depth=2, size=4096, count_bits=True, sparse=True, use_pharm_features=False) [source] ¶. Extended connectivity fingerprints (ECFP) with an option to include atom features (FCPF). Depth of a fingerprint is counted as bond-steps, … WebRDKIT: Use RDKIT para calcular usrcat (similitud de forma) USRCAT USRCAT es un enfoque basado en la forma, su velocidad de funcionamiento es muy rápida. El código es gratuito, si desea utilizar el código, el usuario debe instalarlo. lawn baby bottle drying rack