[ nabia ]
[ aramo ]
[ 原始碼： rdkit ]
套件： python3-rdkit (202109.2-1build1)
python3-rdkit 的相關超連結
Trisquel 的資源：
下載原始碼套件 rdkit：
維護者：
Original Maintainers:
- Debichem Team (郵件存檔)
- Michael Banck
外部的資源：
- 主頁 [www.rdkit.org]
相似套件：
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.
其他與 python3-rdkit 有關的套件
|
|
|
-
- dep: fonts-freefont-ttf
- Freefont Serif, Sans and Mono Truetype fonts
-
- dep: libboost-python1.74.0 (>= 1.74.0)
- Boost.Python Library
-
- dep: libboost-serialization1.74.0 (>= 1.74.0)
- serialization library for C++
-
- dep: libc6 (>= 2.32)
- GNU C Library: Shared libraries
同時作為一個虛擬套件由這些套件提供： libc6-udeb
-
- dep: libcairo2 (>= 1.4.10)
- Cairo 2D vector graphics library
-
- dep: libcoordgen3 (>= 3.0.0)
- 2D coordinate generation for chemical compounds
-
- dep: libgcc-s1 (>= 3.0)
- GCC support library
-
- dep: libmaeparser1 (>= 1.2.4)
- parser for Schrödinger Maestro files
-
- dep: libpython3.10 (>= 3.10.0)
- Shared Python runtime library (version 3.10)
-
- dep: librdkit1
- Collection of cheminformatics and machine-learning software (shared libraries)
-
- dep: libstdc++6 (>= 11)
- GNU Standard C++ Library v3
-
- dep: python3
- interactive high-level object-oriented language (default python3 version)
- dep: python3 (<< 3.11)
- dep: python3 (>= 3.10~)
-
- dep: python3-numpy (>= 1:1.20.0)
- Fast array facility to the Python 3 language
-
- dep: python3-numpy-abi9
- 本虛擬套件由這些套件提供： 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)