python3-rdkit 202309.2-1maysync1 (arm64 binary) in ubuntu noble
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.
Details
- Package version:
- 202309.2-1maysync1
- Status:
- Superseded
- Component:
- universe
- Priority:
- Optional
Downloadable files
Package relationships
- Depends on:
- fonts-freefont-ttf
- libboost-python1.74.0 (>= 1.74.0+ds1)
- libboost-python1.74.0-py311
- libboost-serialization1.74.0 (>= 1.74.0+ds1)
- libc6 (>= 2.34)
- libcairo2 (>= 1.4.10)
- libcoordgen3 (>= 3.0.2)
- libgcc-s1 (>= 3.0)
- libpython3.11 (>= 3.11.5)
- librdkit1 (>= 202309.2)
- libstdc++6 (>= 13.1)
- python3 (<< 3.12)
- python3 (>= 3.11~)
- python3
- python3-numpy (>= 1:1.22.0)
- python3-numpy-abi9
- rdkit-data
- Suggests: