Paket: librdkit1 (202109.2-1build1)
Länkar för librdkit1
Trisquelresurser:
Hämta källkodspaketet rdkit:
Ansvarig:
Original Maintainers:
- Debichem Team (E-postarkiv)
- Michael Banck
Externa resurser:
- Hemsida [www.rdkit.org]
Liknande paket:
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.
Andra paket besläktade med librdkit1
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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)
- Boost.Python Library
-
- dep: libboost-serialization1.74.0 (>= 1.74.0)
- serialization library for C++
-
- dep: libc6 (>= 2.34)
- GNU C Library: Shared libraries
också ett virtuellt paket som tillhandahålls av libc6-udeb
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- dep: libcairo2 (>= 1.4.10)
- Cairo 2D vector graphics library
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- dep: libcoordgen3 (>= 3.0.0)
- 2D coordinate generation for chemical compounds
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- dep: libfreetype6 (>= 2.2.1)
- FreeType 2 font engine, shared library files
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- dep: libgcc-s1 (>= 3.0) [arm64, ppc64el]
- GCC support library
- dep: libgcc-s1 (>= 3.4) [amd64]
- dep: libgcc-s1 (>= 3.5) [armhf]
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- dep: libmaeparser1 (>= 1.2.4)
- parser for Schrödinger Maestro files
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- dep: libpython3.10 (>= 3.10.0)
- Shared Python runtime library (version 3.10)
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- dep: libstdc++6 (>= 11)
- GNU Standard C++ Library v3
Hämta librdkit1
Arkitektur | Paketstorlek | Installerad storlek | Filer |
---|---|---|---|
amd64 | 4.092,4 kbyte | 17342 kbyte | [filförteckning] |
arm64 | 3.775,8 kbyte | 15825 kbyte | [filförteckning] |
armhf | 3.601,8 kbyte | 11527 kbyte | [filförteckning] |
ppc64el | 4.585,3 kbyte | 22473 kbyte | [filförteckning] |