[ Източник: rdkit ]
Пакет: python3-rdkit (202009.4-1)
Връзки за python3-rdkit
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Изтегляне на пакет-източник rdkit.
Отговорници:
Външни препратки:
- Начална страница [www.rdkit.org]
Подобни пакети:
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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Изтегляне на python3-rdkit
| Архитектура | Големина на пакета | Големина след инсталиране | Файлове |
|---|---|---|---|
| amd64 | 3 617,6 кБ | 22 496,0 кБ | [списък на файловете] |
| arm64 | 3 503,0 кБ | 22 386,0 кБ | [списък на файловете] |
| armel | 3 202,5 кБ | 19 710,0 кБ | [списък на файловете] |
| armhf | 3 262,0 кБ | 17 442,0 кБ | [списък на файловете] |
| i386 | 3 731,5 кБ | 21 776,0 кБ | [списък на файловете] |
| mips64el | 3 169,4 кБ | 24 588,0 кБ | [списък на файловете] |
| mipsel | 3 161,1 кБ | 22 851,0 кБ | [списък на файловете] |
| ppc64el | 3 656,4 кБ | 26 724,0 кБ | [списък на файловете] |
| s390x | 3 358,5 кБ | 22 214,0 кБ | [списък на файловете] |