[ nabia ]
[ 源代码: rdkit ]
软件包: postgresql-12-rdkit (201909.1-2ubuntu5)
postgresql-12-rdkit 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:
Cheminformatics and machine-learning software (PostgreSQL Cartridge)
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 PostgreSQL extension.
其他与 postgresql-12-rdkit 有关的软件包
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- dep: libc6 (>= 2.14) [amd64]
- GNU C Library: Shared libraries
同时作为一个虚包由这些包填实: libc6-udeb
- dep: libc6 (>= 2.4) [armhf]
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- dep: libgcc-s1 (>= 3.0) [amd64]
- GCC support library
- dep: libgcc-s1 (>= 3.5) [armhf]
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- dep: librdkit1
- Collection of cheminformatics and machine-learning software (shared libraries)
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- dep: libstdc++6 (>= 9)
- GNU Standard C++ Library v3
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- dep: postgresql-12
- object-relational SQL database, version 12 server