[ Zdroj: rdkit ]
Balík: python3-rdkit (202209.3-1)
Odkazy pre python3-rdkit
Zdroje Debian:
Stiahnuť zdrojový balík rdkit:
Správcovia:
Externé zdroje:
- Domovská stránka [www.rdkit.org]
Podobné balíky:
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.
Ostatné balíky súvisiace s balíkom python3-rdkit
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- dep: fonts-freefont-ttf
- písma Freefont Serif, Sans a Mono Truetype
-
- dep: libboost-python1.74.0 (>= 1.74.0)
- knižnica Boost.Python
-
- dep: libboost-python1.74.0-py311
- virtuálny balík poskytovaný balíkom libboost-python1.74.0
-
- dep: libboost-serialization1.74.0 (>= 1.74.0)
- knižnica na serializáciu pre C++
-
- dep: libc6 (>= 2.32) [s390x]
- knižnica GNU C - zdieľané knižnice
tiež virtuálny balík poskytovaný balíkom libc6-udeb
- dep: libc6 (>= 2.34) [nie s390x]
-
- dep: libcairo2 (>= 1.4.10)
- 2D vektorová grafická knižnica Cairo
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- dep: libcoordgen3 (>= 3.0.1)
- 2D coordinate generation for chemical compounds
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- dep: libgcc-s1 (>= 3.0) [nie armel, armhf, i386, mipsel]
- podporná knižnica GCC
- dep: libgcc-s1 (>= 3.5) [armel, armhf]
- dep: libgcc-s1 (>= 4.2) [i386, mipsel]
-
- dep: libmaeparser1 (>= 1.3.0)
- parser for Schrödinger Maestro files
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- dep: libpython3.11 (>= 3.11.0)
- Shared Python runtime library (version 3.11)
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- dep: librdkit1 (>= 202209.3)
- Collection of cheminformatics and machine-learning software (shared libraries)
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- dep: libstdc++6 (>= 11)
- štandardná knižnica C++ GNU v3
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- dep: python3
- interactive high-level object-oriented language (default python3 version)
- dep: python3 (<< 3.12)
- dep: python3 (>= 3.11~)
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- dep: python3-numpy (>= 1:1.22.0)
- schopnosti rýchlych polí do jazyka Python 3
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- dep: python3-numpy-abi9
- virtuálny balík poskytovaný balíkom python3-numpy
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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)
Stiahnuť python3-rdkit
| Architektúra | Veľkosť balíka | Nainštalovaná veľkosť | Súbory |
|---|---|---|---|
| amd64 | 4,243.4 kB | 31,521.0 kB | [zoznam súborov] |
| arm64 | 3,990.5 kB | 32,379.0 kB | [zoznam súborov] |
| armel | 3,399.1 kB | 22,354.0 kB | [zoznam súborov] |
| armhf | 3,788.5 kB | 27,428.0 kB | [zoznam súborov] |
| i386 | 4,313.5 kB | 30,796.0 kB | [zoznam súborov] |
| mips64el | 3,682.1 kB | 34,967.0 kB | [zoznam súborov] |
| mipsel | 3,364.4 kB | 25,773.0 kB | [zoznam súborov] |
| ppc64el | 4,176.3 kB | 35,391.0 kB | [zoznam súborov] |
| s390x | 3,891.4 kB | 31,140.0 kB | [zoznam súborov] |