[ 源代码: rdkit ]
软件包: librdkit1 (202109.2-1build1)
librdkit1 的相关链接
Trisquel 的资源:
下载源码包 rdkit:
维护者:
Original Maintainers:
- Debichem Team (Mail Archive)
- Michael Banck
外部的资源:
- 主页 [www.rdkit.org]
相似软件包:
Collection of cheminformatics and machine-learning software (shared libraries)
RDKit is a Python/C++ based cheminformatics and machine-learning software environment. Features Include:
* Chemical reaction handling and transforms * Substructure searching with SMARTS * Canonical SMILES * Molecule-molecule alignment * Large number of molecular descriptors, including topological, compositional, EState, SlogP/SMR, VSA and Feature-map vectors * Fragmentation using RECAP rules * 2D coordinate generation and depiction, including constrained depiction * 3D coordinate generation using geometry embedding * UFF and MMFF94 forcefields * Chirality support, including calculation of (R/S) stereochemistry codes * 2D pharmacophore searching * Fingerprinting, including Daylight-like, atom pairs, topological torsions, Morgan algorithm and MACCS keys * Calculation of shape similarity * Multi-molecule maximum common substructure * Machine-learning via clustering and information theory algorithms * Gasteiger-Marsili partial charge calculation
File formats RDKit supports include MDL Mol, PDB, SDF, TDT, SMILES and RDKit binary format.
This package contains the shared libraries.
其他与 librdkit1 有关的软件包
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- dep: libboost-iostreams1.74.0 (>= 1.74.0)
- Boost.Iostreams Library
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- dep: libboost-python1.74.0 (>= 1.74.0)
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- dep: libboost-serialization1.74.0 (>= 1.74.0)
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同时作为一个虚包由这些包填实: libc6-udeb
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- dep: libcairo2 (>= 1.4.10)
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- dep: libfreetype6 (>= 2.2.1)
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- dep: libgcc-s1 (>= 3.0) [arm64, ppc64el]
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- dep: libgcc-s1 (>= 3.4) [amd64]
- dep: libgcc-s1 (>= 3.5) [armhf]
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- dep: libpython3.10 (>= 3.10.0)
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- dep: libstdc++6 (>= 11)
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