[ Källkod: rdkit ]
Paket: python3-rdkit (202009.4-1)
Länkar för python3-rdkit
Debianresurser:
Hämta källkodspaketet rdkit:
Ansvariga:
Externa resurser:
- Hemsida [www.rdkit.org]
Liknande paket:
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.
Andra paket besläktade med python3-rdkit
|
|
|
|
-
- dep: fonts-freefont-ttf
- Freefont Serif, Sans and Mono Truetype fonts
-
- dep: libboost-python1.74.0 (>= 1.74.0)
- Boost.Python Library
-
- dep: libboost-python1.74.0-py39
- virtuellt paket som tillhandahålls av libboost-python1.74.0
-
- dep: libboost-serialization1.74.0 (>= 1.74.0)
- serialization library for C++
-
- dep: libc6 (>= 2.29)
- GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6-udeb
-
- dep: libcoordgen1 (>= 1.4.2)
- 2D coordinate generation for chemical compounds
-
- dep: libgcc-s1 (>= 3.0) [ej armel, armhf, i386, mipsel]
- GCC stödbibliotek
- dep: libgcc-s1 (>= 3.5) [armel, armhf]
- dep: libgcc-s1 (>= 4.2) [i386, mipsel]
-
- dep: libmaeparser1 (>= 1.2.4)
- parser for Schrödinger Maestro files
-
- dep: libpython3.9 (>= 3.9.0~b4)
- Shared Python runtime library (version 3.9)
-
- dep: librdkit1
- Collection of cheminformatics and machine-learning software (shared libraries)
-
- dep: libstdc++6 (>= 9)
- GNU standardbibliotek v3 för C++
-
- dep: python3
- interactive high-level object-oriented language (default python3 version)
- dep: python3 (<< 3.10)
- dep: python3 (>= 3.9~)
-
- dep: python3-numpy (>= 1:1.16.0~rc1)
- Fast array facility to the Python 3 language
-
- dep: python3-numpy-abi9
- virtuellt paket som tillhandahålls av python3-numpy
-
- dep: rdkit-data
- Collection of cheminformatics and machine-learning software (data files)
-
- sug: rdkit-doc
- Collection of cheminformatics and machine-learning software (documentation)
Hämta python3-rdkit
| Arkitektur | Paketstorlek | Installerad storlek | Filer |
|---|---|---|---|
| amd64 | 3.617,6 kbyte | 22.496,0 kbyte | [filförteckning] |
| arm64 | 3.503,0 kbyte | 22.386,0 kbyte | [filförteckning] |
| armel | 3.202,5 kbyte | 19.710,0 kbyte | [filförteckning] |
| armhf | 3.262,0 kbyte | 17.442,0 kbyte | [filförteckning] |
| i386 | 3.731,5 kbyte | 21.776,0 kbyte | [filförteckning] |
| mips64el | 3.169,4 kbyte | 24.588,0 kbyte | [filförteckning] |
| mipsel | 3.161,1 kbyte | 22.851,0 kbyte | [filförteckning] |
| ppc64el | 3.656,4 kbyte | 26.724,0 kbyte | [filförteckning] |
| s390x | 3.358,5 kbyte | 22.214,0 kbyte | [filförteckning] |