rdkit 202209.3-1 source package in Ubuntu
Changelog
rdkit (202209.3-1) unstable; urgency=medium
* New upstream point release.
* debian/patches/postgres_Makefile_fixes.patch: Updated, removed one hunnk
that got applied upstream.
-- Michael Banck <email address hidden> Sat, 14 Jan 2023 13:24:33 +0100
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section | |
|---|---|---|---|---|
| Lunar | release | universe | science |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| rdkit_202209.3-1.dsc | 2.8 KiB | 56497e4b1d6c6762105c359c5046271768bef32ebff9ce78698f9bb37448ebda |
| rdkit_202209.3.orig.tar.xz | 58.5 MiB | f9e9db721e2ff9eee131dee2e9e3ddec79325f653fded6a0e6444be6055d3b84 |
| rdkit_202209.3-1.debian.tar.xz | 98.2 KiB | 50c32b9069db41cc777ca712d94562a8ad498b83673b0a118176b9eaffdfee19 |
Available diffs
- diff from 202209.1-1 to 202209.3-1 (50.7 KiB)
- diff from 202209.1-1build1 (in Ubuntu) to 202209.3-1 (50.8 KiB)
No changes file available.
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-15-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-15-rdkit-dbgsym: debug symbols for postgresql-15-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.
