Pakiet: librdkit-dev (201603.5+dfsg-1ubuntu1)
Odnośniki dla librdkit-dev
Zasoby systemu Trisquel:
- Install using apturl
- Entry at directory.fsf.org
- Raporty o błędach
- Changelog
- Informacje nt. praw autorskich
Pobieranie pakietu źródłowego rdkit:
- [rdkit_201603.5+dfsg-1ubuntu1.dsc]
- [rdkit_201603.5+dfsg.orig.tar.xz]
- [rdkit_201603.5+dfsg-1ubuntu1.debian.tar.xz]
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 (development files)
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 alogrithm 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 header files.
Inne pakiety związane z librdkit-dev
|
|
|
-
- dep: librdkit1 (= 201603.5+dfsg-1ubuntu1)
- Collection of cheminformatics and machine-learning software (shared libraries)
Pobieranie librdkit-dev
Architektura | Rozmiar pakietu | Rozmiar po instalacji | Pliki |
---|---|---|---|
amd64 | 181,4 KiB | 1354 KiB | [lista plików] |
i386 | 181,4 KiB | 1354 KiB | [lista plików] |