Pakiet: python3-rdkit (201909.1-2ubuntu5)
Odnośniki dla python3-rdkit
Zasoby systemu Trisquel:
- Install using apturl
- Entry at directory.fsf.org
- Raporty o błędach
- Changelog
- Informacje nt. praw autorskich
Pobieranie pakietu źródłowego rdkit:
Opiekun:
Original Maintainers:
- Debichem Team (Archiwum e-mail)
- Michael Banck
Zasoby zewnętrzne:
- Strona internetowa [www.rdkit.org]
Podobne pakiety:
Collection of cheminformatics and machine-learning software
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.
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- dep: libgcc-s1 (>= 3.5) [armhf]
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- Shared Python runtime library (version 3.8)
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- dep: librdkit1
- Collection of cheminformatics and machine-learning software (shared libraries)
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- dep: libschroedinger-coordgenlibs1
- 2D coordinate generation for chemical compounds
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- parser for Schrödinger Maestro files
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- dep: libstdc++6 (>= 9)
- GNU Standard C++ Library v3
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- dep: python3
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- dep: python3 (<< 3.9)
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- dep: rdkit-data
- Collection of cheminformatics and machine-learning software (data files)
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- sug: rdkit-doc
- Collection of cheminformatics and machine-learning software (documentation)
Pobieranie python3-rdkit
Architektura | Rozmiar pakietu | Rozmiar po instalacji | Pliki |
---|---|---|---|
amd64 | 3 039,5 KiB | 19442 KiB | [lista plików] |
armhf | 2 737,4 KiB | 14798 KiB | [lista plików] |