rdkit-2018.09.1_3.txz


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Description

rdkit - Collection of cheminformatics and machine-learning software

Property Value
Distribution FreeBSD 12
Repository FreeBSD Ports Quarterly amd64
Package name rdkit
Package version 2018.09.1
Package release 3
Package architecture amd64
Package type txz
Package license BSD3CLAUSE
Installed size 52.15 MB
Download size 15.02 MB
Official Mirror pkg.freebsd.org
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
WWW: http://www.rdkit.org/
Categories: science
Maintainer: yuri@FreeBSD.org
Options:
- DOCS: on
- PYTHON: on

Alternatives

Package Version Architecture Repository
rdkit-2018.09.2.txz 2018.09.2 i386 FreeBSD Ports Latest
rdkit-2018.09.2.txz 2018.09.2 amd64 FreeBSD Ports Latest
rdkit-2018.09.1_3.txz 2018.09.1 i386 FreeBSD Ports Quarterly
rdkit - - -

Requires

Name Value
boost-libs = 1.69.0
libboost_python27.so.1.69.0 -
libboost_serialization.so.1.69.0 -
libpython2.7.so.1 -
py27-boost-libs = 1.69.0
py27-matplotlib = 2.1.2_5
py27-numpy = 1.15.4_1,1
py27-pillow = 5.2.0
py27-reportlab = 3.5.11
python27 = 2.7.15

Provides

Name Value
libRDKitAlignment.so.1 -
libRDKitCatalogs.so.1 -
libRDKitChemReactions.so.1 -
libRDKitChemTransforms.so.1 -
libRDKitChemicalFeatures.so.1 -
libRDKitDataStructs.so.1 -
libRDKitDepictor.so.1 -
libRDKitDescriptors.so.1 -
libRDKitDistGeomHelpers.so.1 -
libRDKitDistGeometry.so.1 -
libRDKitEigenSolvers.so.1 -
libRDKitFMCS.so.1 -
libRDKitFileParsers.so.1 -
libRDKitFilterCatalog.so.1 -
libRDKitFingerprints.so.1 -
libRDKitForceField.so.1 -
libRDKitForceFieldHelpers.so.1 -
libRDKitFragCatalog.so.1 -
libRDKitGraphMol.so.1 -
libRDKitInfoTheory.so.1 -
libRDKitMMPA.so.1 -
libRDKitMolAlign.so.1 -
libRDKitMolCatalog.so.1 -
libRDKitMolChemicalFeatures.so.1 -
libRDKitMolDraw2D.so.1 -
libRDKitMolHash.so.1 -
libRDKitMolInterchange.so.1 -
libRDKitMolStandardize.so.1 -
libRDKitMolTransforms.so.1 -
libRDKitOptimizer.so.1 -
libRDKitPartialCharges.so.1 -
libRDKitRDBoost.so.1 -
libRDKitRDGeneral.so.1 -
libRDKitRDGeometryLib.so.1 -
libRDKitRGroupDecomposition.so.1 -
libRDKitReducedGraphs.so.1 -
libRDKitSLNParse.so.1 -
libRDKitShapeHelpers.so.1 -
libRDKitSimDivPickers.so.1 -
libRDKitSmilesParse.so.1 -
libRDKitStructChecker.so.1 -
libRDKitSubgraphs.so.1 -
libRDKitSubstructLibrary.so.1 -
libRDKitSubstructMatch.so.1 -
libRDKitTrajectory.so.1 -
libRDKitcoordgenlib.so.1 -
libRDKithc.so.1 -
libRDKitmaeparser.so.1 -

Download

Type URL
Binary Package rdkit-2018.09.1_3.txz
Source Package science/rdkit

Install Howto

Install rdkit txz package:

# pkg install rdkit

See Also

Package Description
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re2c-0.14.3.txz Compile regular expression to C (much faster final code than flex)
re_graph-0.2_3.txz Regular Expression Graphing Program
reactphysics3d-0.7.0_1.txz C++ physics engine library in 3D
read-edid-3.0.2.txz Tools for reading the EDID from a monitor
readline-7.0.5.txz Library for editing command lines as they are typed
readosm-1.0.0.txz Extract valid data from within an Open Street Map input file
reallyslick-0.9.1_21.txz OpenGL screensaver collection
realsync-0.1_1.txz Parallel synchronization daemon for rsync
reaver-1.6.5_1.txz Reaver brute force attack against WPS (Wi-Fi Protected Setup)
rebar-2.6.4,1.txz Build-tool for Erlang that follows OTP principles
rebar3-3.7.5,1.txz Build tool for Erlang
rebot3-1.0.2.txz Renames mp3 files using freedb or local CDDB
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