| Port details on branch 2025Q4 |
- rdkit Collection of cheminformatics and machine-learning software
- 2025.03.1_3 science
 =2      2025.03.1_2Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2018-03-22 08:24:27
- Last Update: 2025-10-20 11:48:39
- Commit Hash: 67fb95f
- People watching this port, also watch:: jdictionary, py311-Automat, py311-python-gdsii, py311-PyOpenGL, p5-Sane
- License: BSD3CLAUSE
- WWW:
- https://www.rdkit.org/
- https://github.com/rdkit/rdkit
- 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 - USE_RC_SUBR (Service Scripts)
- no SUBR information found for this port
- 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 = 1744735395
SHA256 (rdkit-2025.03.1/ComicNeue-Regular.ttf) = 4f0f67d826565ed55f91ca6512e5562d0f2a39030fc7208519354438bc783ff6
SIZE (rdkit-2025.03.1/ComicNeue-Regular.ttf) = 21915
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
- py311-numpy>=1.16,1<1.27,1 : math/py-numpy@py311
- bison : devel/bison
- cmake : devel/cmake-core
- ninja : devel/ninja
- eigen3.pc : math/eigen3
- python3.11 : lang/python311
- Test dependencies:
-
- python3.11 : lang/python311
- Runtime dependencies:
-
- py311-numpy>=1.16,1<1.27,1 : math/py-numpy@py311
- py311-pillow>=7.0.0 : graphics/py-pillow@py311
- py311-matplotlib>0 : math/py-matplotlib@py311
- py311-reportlab>0 : print/py-reportlab@py311
- python3.11 : lang/python311
- Library dependencies:
-
- libboost_thread.so : devel/boost-libs
- libcoordgen.so : science/coordgenlibs
- libfreetype.so : print/freetype2
- libmaeparser.so : science/maeparser
- libboost_python311.so : devel/boost-python-libs@py311
- libcairo.so : graphics/cairo
- 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-2025.03.1_3:
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:testing compiler:c++11-lang eigen:3 gnome python
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
|
As an Amazon Associate I earn from qualifying purchases.