rdkit 202309.3-3build1 source package in Ubuntu
Changelog
rdkit (202309.3-3build1) noble; urgency=medium * No-change rebuild for python3.12 t64. -- Matthias Klose <email address hidden> Sat, 02 Mar 2024 21:15:05 +0100
Upload details
- Uploaded by:
- Matthias Klose
- Uploaded to:
- Noble
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
Series | Published | Component | Section |
---|
Downloads
File | Size | SHA-256 Checksum |
---|---|---|
rdkit_202309.3.orig.tar.xz | 59.0 MiB | 59f424979d8f2773337ab99605dea4ab4cadbd6c7fd4598fe263d6c19de7a14c |
rdkit_202309.3-3build1.debian.tar.xz | 24.4 KiB | 4673625672083918d78c232c3b53c7d98d3e17f18c595015a29714ab168048b5 |
rdkit_202309.3-3build1.dsc | 2.8 KiB | 0aafb59f56be8771d3a835b5926682ce8915f3bbcb9778fa32b524343213f9d8 |
Available diffs
Binary packages built by this source
- librdkit-dev: Collection of cheminformatics and machine-learning software (development files)
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 header files.
- librdkit1: 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.
- librdkit1-dbgsym: debug symbols for librdkit1
- postgresql-16-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-16-rdkit-dbgsym: debug symbols for postgresql-16-rdkit
- python3-rdkit: 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-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: Collection of cheminformatics and machine-learning software (documentation)
RDKit is a Python/C++ based cheminformatics and machine-learning software
environment.
.
This package contains the documentation.