[ Zdroj: rdkit ]
Balík: python3-rdkit (202309.3-7 a iné)
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-iostreams1.83.0 (>= 1.83.0) [sparc64]
- knižnica Boost.Iostreams
-
- dep: libboost-python1.74.0 (>= 1.74.0) [hppa]
- knižnica Boost.Python
-
- dep: libboost-python1.74.0-py39 [hppa]
- Balík nie je dostupný
-
- dep: libboost-python1.83.0 (>= 1.83.0) [nie hppa]
- knižnica Boost.Python
-
- dep: libboost-python1.83.0-py312 [nie hppa]
- virtuálny balík poskytovaný balíkom libboost-python1.83.0
-
- dep: libboost-regex1.83.0-icu72 [sparc64]
- virtuálny balík poskytovaný balíkom libboost-regex1.83.0
-
- dep: libboost-serialization1.74.0 (>= 1.74.0) [hppa]
- knižnica na serializáciu pre C++
-
- dep: libboost-serialization1.83.0 (>= 1.83.0) [nie hppa]
- knižnica na serializáciu pre C++
-
- dep: libboost-system1.83.0 (>= 1.83.0) [sparc64]
- knižnica operačného systému (napr. podpora diagnostiky)
-
- dep: libc6 (>= 2.29) [hppa]
- knižnica GNU C - zdieľané knižnice
tiež virtuálny balík poskytovaný balíkom libc6-udeb
- dep: libc6 (>= 2.32) [m68k, ppc64, s390x, sparc64]
- dep: libc6 (>= 2.34) [nie alpha, hppa, m68k, ppc64, s390x, sparc64]
-
- dep: libc6.1 (>= 2.34) [alpha]
- knižnica GNU C - zdieľané knižnice
tiež virtuálny balík poskytovaný balíkom libc6.1-udeb
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- dep: libcairo2 (>= 1.4.10) [nie hppa]
- 2D vektorová grafická knižnica Cairo
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- dep: libcoordgen3 (>= 3.0.0) [hppa]
- 2D coordinate generation for chemical compounds
- dep: libcoordgen3 (>= 3.0.2) [nie hppa]
-
- dep: libfreetype6 (>= 2.2.1) [sparc64]
- správa písiem FreeType 2 - zdieľané knižnice
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- dep: libgcc-s1 (>= 3.0) [amd64, arm64, mips64el, ppc64, ppc64el, s390x]
- podporná knižnica GCC
- dep: libgcc-s1 (>= 3.4) [alpha, riscv64, sparc64]
- dep: libgcc-s1 (>= 3.5) [armel, armhf]
- dep: libgcc-s1 (>= 4.2) [i386]
-
- dep: libgcc-s2 (>= 4.2.1) [m68k]
- podporná knižnica GCC
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- dep: libgcc-s4 (>= 4.1.1) [hppa]
- podporná knižnica GCC
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- dep: libinchi1.07 (>= 1.07.1+dfsg) [sparc64]
- International Chemical Identifier (InChI) algorithm (library)
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- dep: libmaeparser1 (>= 1.2.4) [hppa]
- parser for Schrödinger Maestro files
- dep: libmaeparser1 (>= 1.3.1) [sparc64]
-
- dep: libpython3.12t64 (>= 3.12.1) [nie hppa]
- Shared Python runtime library (version 3.12)
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- dep: libpython3.9 (>= 3.9.1) [hppa]
- Balík nie je dostupný
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- dep: librdkit1 [hppa]
- Collection of cheminformatics and machine-learning software (shared libraries)
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- dep: librdkit1t64 (>= 202309.3) [nie hppa]
- Collection of cheminformatics and machine-learning software (shared libraries)
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- dep: libstdc++6 (>= 13.1) [m68k]
- štandardná knižnica C++ GNU v3
- dep: libstdc++6 (>= 14) [nie hppa, m68k]
- dep: libstdc++6 (>= 9) [hppa]
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- dep: python3
- interactive high-level object-oriented language (default python3 version)
- dep: python3 (<< 3.10) [hppa]
- dep: python3 (<< 3.13) [nie hppa]
- dep: python3 (>= 3.12~) [nie hppa]
- dep: python3 (>= 3.9~) [hppa]
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- dep: python3-numpy (>= 1:1.16.0~rc1) [hppa]
- Fast array facility to the Python language (Python 3)
- dep: python3-numpy (>= 1:1.25.0) [nie hppa]
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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 | Verzia | Veľkosť balíka | Nainštalovaná veľkosť | Súbory |
---|---|---|---|---|
alpha (neoficiálny port) | 202309.3-4 | 4,105.1 kB | 28,954.0 kB | [zoznam súborov] |
amd64 | 202309.3-7 | 4,506.4 kB | 31,121.0 kB | [zoznam súborov] |
arm64 | 202309.3-7 | 4,231.5 kB | 32,271.0 kB | [zoznam súborov] |
armel | 202309.3-7 | 3,652.4 kB | 22,784.0 kB | [zoznam súborov] |
armhf | 202309.3-7 | 3,756.1 kB | 20,252.0 kB | [zoznam súborov] |
hppa (neoficiálny port) | 202009.5-2 | 3,843.8 kB | 24,156.0 kB | [zoznam súborov] |
i386 | 202309.3-7 | 4,311.6 kB | 25,218.0 kB | [zoznam súborov] |
m68k (neoficiálny port) | 202309.3-6 | 4,027.7 kB | 24,001.0 kB | [zoznam súborov] |
mips64el | 202309.3-7 | 3,860.0 kB | 34,494.0 kB | [zoznam súborov] |
ppc64 (neoficiálny port) | 202309.3-7 | 4,320.7 kB | 36,429.0 kB | [zoznam súborov] |
ppc64el | 202309.3-7 | 4,361.9 kB | 34,957.0 kB | [zoznam súborov] |
riscv64 | 202309.3-7 | 4,460.2 kB | 28,693.0 kB | [zoznam súborov] |
s390x | 202309.3-7 | 4,350.7 kB | 30,627.0 kB | [zoznam súborov] |
sparc64 (neoficiálny port) | 202309.3-6 | 3,957.3 kB | 67,971.0 kB | [zoznam súborov] |