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[ 源代码： rdkit ]
软件包：librdkit1t64（202409.2-2）
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 librdkit1t64 有关的软件包
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- dep: libboost-iostreams1.83.0 (>= 1.83.0)
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- dep: libboost-python1.83.0 (>= 1.83.0)
- Boost.Python Library
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- dep: libboost-python1.83.0-py312
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- dep: libboost-serialization1.83.0 (>= 1.83.0)
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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: libcoordgen3 (>= 3.0.2)
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- dep: libfreetype6 (>= 2.2.1)
- FreeType 2 font engine, shared library files
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- dep: libgcc-s1 (>= 4.2)
- GCC 支持库
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- dep: libinchi1.07 (>= 1.07.1+dfsg)
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- dep: libmaeparser1 (>= 1.3.1)
- parser for Schrödinger Maestro files
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