[ Source: rdkit ]
Paketti: librdkit1 (201809.1+dfsg-6)
Links for librdkit1
Debian-palvelut:
Imuroi lähdekoodipaketti rdkit:
Ylläpitäjät:
External Resources:
- Kotisivu [www.rdkit.org]
Samankaltaisia paketteja:
Collection of cheminformatics and machine-learning software (shared libraries)
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.
This package contains the shared libraries.
Muut pakettiin librdkit1 liittyvät paketit
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- dep: libboost-python1.67.0
- Boost.Python Library
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- dep: libboost-serialization1.67.0
- serialization library for C++
-
- dep: libc6 (>= 2.14) [amd64]
- GNU-C-kirjasto: jaetut kirjastot
myös näennäispaketti, jonka toteuttaa libc6-udeb
- dep: libc6 (>= 2.17) [arm64]
- dep: libc6 (>= 2.22) [ppc64el]
- dep: libc6 (>= 2.4) [ei amd64, arm64, ppc64el]
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- dep: libgcc1 (>= 1:3.0) [amd64, arm64, mips64el, ppc64el, s390x]
- GCC:n apukirjasto
- dep: libgcc1 (>= 1:3.5) [armel, armhf]
- dep: libgcc1 (>= 1:4.2) [i386, mips, mipsel]
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- dep: libpython2.7 (>= 2.7)
- Shared Python runtime library (version 2.7)
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- dep: libschroedinger-coordgenlibs1
- 2D coordinate generation for chemical compounds
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- dep: libschroedinger-maeparser1
- parser for Schrödinger Maestro files
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- dep: libstdc++6 (>= 7) [ei armel]
- GNU standardi C++ -kirjasto, versio 3
- dep: libstdc++6 (>= 8.2.0-16) [armel]
Imuroi librdkit1
Arkkitehtuuri | Paketin koko | Koko asennettuna | Tiedostot |
---|---|---|---|
amd64 | 2,708.5 kt | 12,215.0 kt | [tiedostoluettelo] |
arm64 | 2,400.7 kt | 11,494.0 kt | [tiedostoluettelo] |
armel | 2,260.6 kt | 10,262.0 kt | [tiedostoluettelo] |
armhf | 2,319.7 kt | 8,124.0 kt | [tiedostoluettelo] |
i386 | 2,834.5 kt | 12,169.0 kt | [tiedostoluettelo] |
mips | 2,183.1 kt | 12,506.0 kt | [tiedostoluettelo] |
mips64el | 2,233.7 kt | 13,501.0 kt | [tiedostoluettelo] |
mipsel | 2,234.7 kt | 12,514.0 kt | [tiedostoluettelo] |
ppc64el | 2,706.8 kt | 15,434.0 kt | [tiedostoluettelo] |
s390x | 2,394.3 kt | 12,285.0 kt | [tiedostoluettelo] |