rdkit 202109.2-1build1 source package in Ubuntu
Changelog
rdkit (202109.2-1build1) jammy; urgency=medium * No-change rebuild with Python 3.10 as default version -- Graham Inggs <email address hidden> Thu, 13 Jan 2022 20:26:25 +0000
Upload details
- Uploaded by:
- Graham Inggs
- Uploaded to:
- Jammy
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
Series | Published | Component | Section | |
---|---|---|---|---|
Jammy | release | universe | science |
Downloads
File | Size | SHA-256 Checksum |
---|---|---|
rdkit_202109.2.orig.tar.xz | 57.9 MiB | 89aec427e9c3afd5d64f6e62d92068650ae2f29087c1860071b0af3e1f91c3ce |
rdkit_202109.2-1build1.debian.tar.xz | 98.0 KiB | 26d2c07d9a59a2b1f4422712936c454ad65032b3de8646e1607c1e4d510bdfde |
rdkit_202109.2-1build1.dsc | 2.8 KiB | 857c9048598807e77928f238e49a98c2e2e216f5398fb2a9070fad3aec5a3e82 |
Available diffs
Binary packages built by this source
- librdkit-dev: No summary available for librdkit-dev in ubuntu kinetic.
No description available for librdkit-dev in ubuntu kinetic.
- librdkit1: No summary available for librdkit1 in ubuntu kinetic.
No description available for librdkit1 in ubuntu kinetic.
- librdkit1-dbgsym: debug symbols for librdkit1
- postgresql-14-rdkit: Cheminformatics and machine-learning software (PostgreSQL Cartridge)
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 PostgreSQL extension.
- postgresql-14-rdkit-dbgsym: No summary available for postgresql-14-rdkit-dbgsym in ubuntu kinetic.
No description available for postgresql-
14-rdkit- dbgsym in ubuntu kinetic.
- python3-rdkit: No summary available for python3-rdkit in ubuntu kinetic.
No description available for python3-rdkit in ubuntu kinetic.
- python3-rdkit-dbgsym: debug symbols for python3-rdkit
- rdkit-data: Collection of cheminformatics and machine-learning software (data files)
RDKit is a Python/C++ based cheminformatics and machine-learning software
environment.
.
This package contains data files.
- rdkit-doc: No summary available for rdkit-doc in ubuntu kinetic.
No description available for rdkit-doc in ubuntu kinetic.