rdkit-2018.09.3_4.txz


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Description

rdkit - Collection of cheminformatics and machine-learning software

Property Value
Distribution FreeBSD 12
Repository FreeBSD Ports Latest amd64
Package filename rdkit-2018.09.3_4.txz
Package name rdkit
Package version 2018.09.3
Package release 4
Package architecture amd64
Package type txz
Category science
Homepage http://www.rdkit.org/
License BSD3CLAUSE
Maintainer yuri@FreeBSD.org
Download size 15.10 MB
Installed size 52.48 MB
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/
Options:
- DOCS: on
- PYTHON: on

Alternatives

Package Version Architecture Repository
rdkit-2018.09.3_4.txz 2018.09.3 i386 FreeBSD Ports Latest
rdkit-2018.09.3_4.txz 2018.09.3 i386 FreeBSD Ports Quarterly
rdkit-2018.09.3_4.txz 2018.09.3 amd64 FreeBSD Ports Quarterly
rdkit - - -

Requires

Name Value
boost-libs = 1.71.0
libboost_python36.so.1.71.0 -
libboost_serialization.so.1.71.0 -
libpython3.6m.so.1.0 -
py36-boost-libs = 1.71.0
py36-matplotlib = 2.2.4_1
py36-numpy = 1.16.4_1,1
py36-pillow = 6.0.0_2
py36-reportlab = 3.5.21
python36 = 3.6.9

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
Mirror pkg.freebsd.org
Binary Package rdkit-2018.09.3_4.txz
Source Package science/rdkit

Install Howto

Install rdkit txz package:

# pkg install rdkit

See Also

Package Description
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re-0.5.8.txz Library for real-time comms with async IO support
re-flex-1.4.3.txz Regex-centric, fast and flexible scanner generator for C++
re2-20190701_1.txz Fast C++ regex library
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-0.7.1.txz C++ physics engine library in 3D
read-edid-3.0.2.txz Tools for reading the EDID from a monitor
readline-8.0.0.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_22.txz OpenGL screensaver collection
realsync-0.1_1.txz Parallel synchronization daemon for rsync
reaver-1.6.5_2.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
rebar3-3.12.0,1.txz Build tool for Erlang
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