Port details on branch 2022Q3 |
- rdkit Collection of cheminformatics and machine-learning software
- 2023.09.6 science =0 2023.09.3Version of this port present on the latest quarterly branch.
- Maintainer: yuri@FreeBSD.org
- Port Added: 2018-03-22 08:24:27
- Last Update: 2024-03-17 08:21:51
- Commit Hash: 6665aea
- License: BSD3CLAUSE
- WWW:
- https://www.rdkit.org/
- Description:
- Open source toolkit for cheminformatics.
Features:
* Input/Output: SMILES/SMARTS, SDF, TDT, SLN 1, Corina mol2 1, PDB,
sequence notation, FASTA (peptides only), HELM (peptides only)
* Substructure searching
* Canonical SMILES
* Chirality support (i.e. R/S or E/Z labeling)
* Chemical transformations (e.g. remove matching substructures)
* Chemical reactions
* Molecular serialization (e.g. mol <-> text)
* 2D depiction, including constrained depiction
* Fingerprinting: Daylight-like, atom pairs, topological torsions,
Morgan algorithm, "MACCS keys", extended reduced graphs, etc.
* Similarity/diversity picking
* Gasteiger-Marsili charges
* Bemis and Murcko scaffold determination
* Salt stripping
* Functional-group filters
- ¦ ¦ ¦ ¦
- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- To install the port:
- cd /usr/ports/science/rdkit/ && make install clean
- To add the package, run one of these commands:
- pkg install science/rdkit
- pkg install rdkit
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: rdkit
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1709878620
SHA256 (rdkit-2023.09.6/Comic_Neue.zip) = ee69c0c8f7ae7777cea33d9df1437815b0c79b12bd5d9ec7ca2877983bb6b980
SIZE (rdkit-2023.09.6/Comic_Neue.zip) = 180682
Packages (timestamps in pop-ups are UTC):
- Dependencies
- NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
- Build dependencies:
-
- catch>0 : devel/catch
- flex : textproc/flex
- rapidjson>=0 : devel/rapidjson
- py39-numpy>=1.16,1<1.26,1 : math/py-numpy@py39
- bison : devel/bison
- cmake : devel/cmake-core
- ninja : devel/ninja
- eigen3.pc : math/eigen3
- python3.9 : lang/python39
- Test dependencies:
-
- python3.9 : lang/python39
- Runtime dependencies:
-
- py39-numpy>=1.16,1<1.26,1 : math/py-numpy@py39
- py39-pillow>=7.0.0 : graphics/py-pillow@py39
- py39-matplotlib>0 : math/py-matplotlib@py39
- py39-reportlab>0 : print/py-reportlab@py39
- python3.9 : lang/python39
- Library dependencies:
-
- libboost_system.so : devel/boost-libs
- libcoordgen.so : science/coordgenlibs
- libfreetype.so : print/freetype2
- libmaeparser.so : science/maeparser
- libboost_python39.so : devel/boost-python-libs@py39
- This port is required by:
- for Build
-
- science/votca
- for Run
-
- science/py-MDAnalysis
- science/votca
Configuration Options:
- ===> The following configuration options are available for rdkit-2023.09.6:
DOCS=on: Build and/or install documentation
PGSQL=off: Build the PostgreSQL cartridge
PYTHON=on: Python bindings or support
===> Use 'make config' to modify these settings
- Options name:
- science_rdkit
- USES:
- bison:build cmake compiler:c++11-lang eigen:3 python
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
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