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[ Paquet source : rdkit ]
Paquet : python3-rdkit (202109.2-1build1)
Liens pour python3-rdkit
Ressources Trisquel :
Télécharger le paquet source rdkit :
Responsable :
Original Maintainers:
- Debichem Team (Archive du courrier électronique)
- Michael Banck
Ressources externes :
- Page d'accueil [www.rdkit.org]
Paquets similaires :
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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Télécharger python3-rdkit
| Architecture | Taille du paquet | Espace occupé une fois installé | Fichiers |
|---|---|---|---|
| amd64 | 4 088,4 ko | 24037 ko | [liste des fichiers] |
| arm64 | 4 068,6 ko | 23456 ko | [liste des fichiers] |
| armhf | 3 777,1 ko | 18223 ko | [liste des fichiers] |
| ppc64el | 4 276,8 ko | 28384 ko | [liste des fichiers] |