[ Kaynak: rdkit ]
Paket: python3-rdkit (202503.1-5)
python3-rdkit için bağlantılar
Debian Kaynakları:
- Hata Raporları
- Developer Information
- Debian Değişim Günlüğü
- Telif Hakkı Dosyası
- Debian Yama Takipçisi
rdkit Kaynak Paketini İndir:
Geliştiriciler:
- Debichem Team (QA Sayfası, Posta Arşivi)
- Michael Banck (QA Sayfası)
- Andrius Merkys (QA Sayfası)
- Roland Mas (QA Sayfası)
Dış Kaynaklar:
- Ana Sayfa [www.rdkit.org]
Benzer paketler:
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.
python3-rdkit ile İlgili Diğer Paketler
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ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb
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python3-rdkit indir
Mimari | Paket Boyutu | Kurulu Boyut | Dosyalar |
---|---|---|---|
amd64 | 4.578,2 kB | 28.039,0 kB | [dosya listesi] |
arm64 | 4.255,9 kB | 29.308,0 kB | [dosya listesi] |
ppc64el | 4.408,1 kB | 31.801,0 kB | [dosya listesi] |
riscv64 | 4.491,2 kB | 25.202,0 kB | [dosya listesi] |