[ Bron: rdkit ]
Pakket: librdkit1 (202109.2-1build1)
Verwijzigingen voor librdkit1
Trisquel bronnen:
Het bronpakket rdkit downloaden:
Beheerder:
Original Maintainers:
- Debichem Team (Mailarchief)
- Michael Banck
Externe bronnen:
- Homepage [www.rdkit.org]
Vergelijkbare pakketten:
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.
Andere aan librdkit1 gerelateerde pakketten
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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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- dep: libc6 (>= 2.34)
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Ook een virtueel pakket geboden door: 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)
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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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