rdkit-data_201709.3+dfsg-1_all.deb


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Description

rdkit-data - Collection of cheminformatics and machine-learning software (data files)

Property Value
Distribution Debian Sid
Repository Debian Main amd64
Package name rdkit-data
Package version 201709.3+dfsg
Package release 1
Package architecture all
Package type deb
Installed size 10.78 KB
Download size 6.41 MB
Official Mirror ftp.br.debian.org
Description -

Alternatives

Package Version Architecture Repository
rdkit-data_201603.5+dfsg-1_all.deb 201603.5+dfsg all Debian Main
rdkit-data - - -

Download

Type URL
Binary Package rdkit-data_201709.3+dfsg-1_all.deb
Source Package rdkit

Install Howto

  1. Update the package index:
    # sudo apt-get update
  2. Install rdkit-data deb package:
    # sudo apt-get install rdkit-data

Files

Path
/usr/share/RDKit/Contrib/CMakeLists.txt
/usr/share/RDKit/Contrib/AtomAtomSimilarity/AtomAtomPathSimilarity.py
/usr/share/RDKit/Contrib/ConformerParser/CMakeLists.txt
/usr/share/RDKit/Contrib/ConformerParser/ConformerParser.cpp
/usr/share/RDKit/Contrib/ConformerParser/ConformerParser.h
/usr/share/RDKit/Contrib/ConformerParser/test.cpp
/usr/share/RDKit/Contrib/ConformerParser/test_list.py
/usr/share/RDKit/Contrib/ConformerParser/Wrap/CMakeLists.txt
/usr/share/RDKit/Contrib/ConformerParser/Wrap/rdConformerParser.cpp
/usr/share/RDKit/Contrib/ConformerParser/Wrap/testConformerParser.py
/usr/share/RDKit/Contrib/ConformerParser/Wrap/test_list.py
/usr/share/RDKit/Contrib/Glare/README.txt
/usr/share/RDKit/Contrib/Glare/glare.py
/usr/share/RDKit/Contrib/LEF/AddLabels.py
/usr/share/RDKit/Contrib/LEF/ClusterFps.py
/usr/share/RDKit/Contrib/LEF/CreateFps.py
/usr/share/RDKit/Contrib/LEF/DistancePlot.py
/usr/share/RDKit/Contrib/LEF/DistancePredict.py
/usr/share/RDKit/Contrib/LEF/README.txt
/usr/share/RDKit/Contrib/M_Kossner/BaseFeatures_DIP2_NoMicrospecies.fdef
/usr/share/RDKit/Contrib/M_Kossner/Frames.py
/usr/share/RDKit/Contrib/M_Kossner/README
/usr/share/RDKit/Contrib/NP_Score/README
/usr/share/RDKit/Contrib/NP_Score/npscorer.py
/usr/share/RDKit/Contrib/NP_Score/publicnp.model.gz
/usr/share/RDKit/Contrib/PBF/Makefile
/usr/share/RDKit/Contrib/PBF/PBFRDKit.cpp
/usr/share/RDKit/Contrib/PBF/PBFRDKit.h
/usr/share/RDKit/Contrib/PBF/README
/usr/share/RDKit/Contrib/PBF/demo.cpp
/usr/share/RDKit/Contrib/PBF/pbf.py
/usr/share/RDKit/Contrib/PBF/testData/egfr.out
/usr/share/RDKit/Contrib/PBF/testData/egfr.sdf
/usr/share/RDKit/Contrib/RxnRoleAssignment/README.txt
/usr/share/RDKit/Contrib/RxnRoleAssignment/__init__.py
/usr/share/RDKit/Contrib/RxnRoleAssignment/identifyReactants.py
/usr/share/RDKit/Contrib/RxnRoleAssignment/utils.py
/usr/share/RDKit/Contrib/SA_Score/README
/usr/share/RDKit/Contrib/SA_Score/UnitTestSAScore.py
/usr/share/RDKit/Contrib/SA_Score/fpscores.pkl.gz
/usr/share/RDKit/Contrib/SA_Score/sascorer.py
/usr/share/RDKit/Contrib/SA_Score/data/zim.100.txt
/usr/share/RDKit/Contrib/fraggle/atomcontrib.py
/usr/share/RDKit/Contrib/fraggle/cxn_tversky.py
/usr/share/RDKit/Contrib/fraggle/fraggle.py
/usr/share/RDKit/Contrib/fraggle/rdkit_tversky.py
/usr/share/RDKit/Contrib/fraggle/readme.txt
/usr/share/RDKit/Contrib/fraggle/data/ChEMBL_11265_actives.smi
/usr/share/RDKit/Contrib/fraggle/data/final_fraggle_results.csv
/usr/share/RDKit/Contrib/fraggle/data/fragmentation_tversky_out
/usr/share/RDKit/Contrib/fraggle/data/query.smi
/usr/share/RDKit/Contrib/fraggle/data/query_fragmentation.csv
/usr/share/RDKit/Contrib/mmpa/README.txt
/usr/share/RDKit/Contrib/mmpa/cansmirk.py
/usr/share/RDKit/Contrib/mmpa/create_mmp_db.py
/usr/share/RDKit/Contrib/mmpa/indexing.py
/usr/share/RDKit/Contrib/mmpa/mol_transform.py
/usr/share/RDKit/Contrib/mmpa/rfrag.py
/usr/share/RDKit/Contrib/mmpa/search_mmp_db.py
/usr/share/RDKit/Contrib/mmpa/test_list.py
/usr/share/RDKit/Contrib/mmpa/test_rfrag.py
/usr/share/RDKit/Contrib/mmpa/data/sample.smi
/usr/share/RDKit/Contrib/mmpa/data/sample_cansmirks.txt
/usr/share/RDKit/Contrib/mmpa/data/sample_db_input_smi.txt
/usr/share/RDKit/Contrib/mmpa/data/sample_db_input_subs.txt
/usr/share/RDKit/Contrib/mmpa/data/sample_db_input_subs_smarts.txt
/usr/share/RDKit/Contrib/mmpa/data/sample_db_input_trans.txt
/usr/share/RDKit/Contrib/mmpa/data/sample_db_input_trans_smarts.txt
/usr/share/RDKit/Contrib/mmpa/data/sample_db_search_smi_output.txt
/usr/share/RDKit/Contrib/mmpa/data/sample_db_search_subs_output.txt
/usr/share/RDKit/Contrib/mmpa/data/sample_db_search_subs_smart_output.txt
/usr/share/RDKit/Contrib/mmpa/data/sample_db_search_trans_output.txt
/usr/share/RDKit/Contrib/mmpa/data/sample_db_search_trans_smarts_output.txt
/usr/share/RDKit/Contrib/mmpa/data/sample_fragmented.txt
/usr/share/RDKit/Contrib/mmpa/data/sample_mmps_default.csv
/usr/share/RDKit/Contrib/mmpa/data/sample_mmps_maxheavy.csv
/usr/share/RDKit/Contrib/mmpa/data/sample_mmps_maxratio.csv
/usr/share/RDKit/Contrib/mmpa/data/sample_mmps_sym.csv
/usr/share/RDKit/Contrib/mmpa/data/sample_mmps_sym_maxheavy.csv
/usr/share/RDKit/Contrib/mmpa/data/sample_mol_trans_output.txt
/usr/share/RDKit/Contrib/mmpa/data/sample_smiles_mol_trans.smi
/usr/share/RDKit/Contrib/mmpa/data/sample_smirks.txt
/usr/share/RDKit/Contrib/mmpa/data/sample_smirks_mol_trans.txt
/usr/share/RDKit/Contrib/mmpa/data/sample_transfroms.txt
/usr/share/RDKit/Contrib/mmpa/data/simple.smi
/usr/share/RDKit/Contrib/pzc/p_con.html
/usr/share/RDKit/Contrib/pzc/p_con.py
/usr/share/RDKit/Contrib/pzc/readme.md
/usr/share/RDKit/Data/BaseFeatures.fdef
/usr/share/RDKit/Data/Crippen.txt
/usr/share/RDKit/Data/FragmentDescriptors.csv
/usr/share/RDKit/Data/FunctionalGroups.txt
/usr/share/RDKit/Data/Functional_Group_Hierarchy.txt
/usr/share/RDKit/Data/RDData.sqlt
/usr/share/RDKit/Data/RDTests.sqlt
/usr/share/RDKit/Data/Salts.txt
/usr/share/RDKit/Data/rddata.sql
/usr/share/RDKit/Data/DTDs/RD_Dataset.dtd
/usr/share/RDKit/Data/DTDs/RD_Model.dtd
/usr/share/RDKit/Data/DTDs/validate.py
/usr/share/RDKit/Data/NCI/first_200.props.sdf
/usr/share/RDKit/Data/NCI/first_200.tpsa.csv
/usr/share/RDKit/Data/NCI/first_5K.smi
/usr/share/RDKit/Data/NCI/first_5k.tpsa.csv
/usr/share/RDKit/Data/Pains/README.md
/usr/share/RDKit/Data/Pains/wehi_pains.csv
/usr/share/RDKit/Data/Pains/test_data/run_tests.py
/usr/share/RDKit/Data/Pains/test_data/test_set3.txt
/usr/share/RDKit/Data/Pains/test_data/wehi_mols.csv
/usr/share/RDKit/Data/SmartsLib/RLewis_smarts.txt
/usr/share/RDKit/Data/SmartsLib/patty_rules.txt
/usr/share/RDKit/Data/SmartsLib/tests/bench2.py
/usr/share/RDKit/Data/SmartsLib/tests/fps.1000.counts.pkl.gz
/usr/share/RDKit/Data/SmartsLib/tests/mols.1000.pkl.gz
/usr/share/RDKit/Data/struchk/checkfgs.chk
/usr/share/RDKit/Data/struchk/checkfgs.opt
/usr/share/RDKit/Data/struchk/checkfgs.trn
/usr/share/RDKit/Projects/DbCLI/CreateDb.py
/usr/share/RDKit/Projects/DbCLI/SearchDb.py
/usr/share/RDKit/Projects/DbCLI/TestDbCLI.py
/usr/share/RDKit/Projects/DbCLI/moe_like.dsc
/usr/share/RDKit/Projects/DbCLI/testData/README
/usr/share/RDKit/Projects/DbCLI/testData/bzr.2.smi
/usr/share/RDKit/Projects/DbCLI/testData/bzr.sdf
/usr/share/RDKit/Projects/DbCLI/testData/bzr.smi
/usr/share/RDKit/Projects/DbCLI/testData/bzr_q1.mol
/usr/share/RDKit/Projects/DbCLI/testData/pubchem.200.sdf
/usr/share/RDKit/Projects/DbCLI/testData/bzr/AtomPairs.sqlt
/usr/share/RDKit/Projects/DbCLI/testData/bzr/Compounds.sqlt
/usr/share/RDKit/Projects/DbCLI/testData/bzr/Descriptors.sqlt
/usr/share/RDKit/Projects/DbCLI/testData/bzr/Fingerprints.sqlt
/usr/share/RDKit/Projects/DbCLI/testData/bzr/loadErrors.txt
/usr/share/doc/rdkit-data/changelog.Debian.gz
/usr/share/doc/rdkit-data/changelog.gz
/usr/share/doc/rdkit-data/copyright

Changelog

2018-03-26 - Andreas Tille <tille@debian.org>
rdkit (201709.3+dfsg-1) unstable; urgency=medium
* Team upload.
* New upstream release.
Closes: #893177
* d/watch: uversionmangle to match chosen Debian version
* Build-Depends: s/python-imaging/python-pil/
* Fix doc generation by using python3-sphinx and python3-recommonmark
in Build-Depends
2017-12-18 - Andreas Tille <tille@debian.org>
rdkit (201603.5+dfsg-1) unstable; urgency=medium
* Team upload.
* Moved packaging from SVN to Git
* DEP5
* Repack tarball to exclude *.chm file
* Build-Depends: latexmk
Closes: #872246
* Standards-Version: 4.1.2
2016-11-07 - Graham Inggs <ginggs@debian.org>
rdkit (201603.5-2) unstable; urgency=medium
* Team upload.
* debian/control (Build-Depends): Added pandoc and 
texlive-generic-extra. (Closes: #831264)
* debian/rules (override_dh_auto_configure): Added
-DRDK_OPTIMIZE_NATIVE=OFF to prevent FTBFS on ppc64el.
2016-10-23 - Michael Banck <mbanck@debian.org>
rdkit (201603.5-1) unstable; urgency=medium
* New upstream release.  New features include:
- Addition of parsers/writers for sequence notation, FASTA, and basic HELM
- Improved conformation generation based on experimental torsional
parameters
- Much better filtering of generated conformations to ensure they
match the chirality of the input structure
- New method for enumerating molecular resonance structures
- Addition of a molecular FilterCatalog data structure
[ Daniel Leidert ]
* debian/compat: Raised to level 9.
* debian/control (Build-Depends): Switched to dh-python (closes: #786180).
(Standards-Version): Bumped to 3.9.6.
(Depends): Dropped python-numpy and let dh_numpy handle this.
* debian/rules: Added override for dh_python2 and call dh_numpy.
* debian/watch: Updated after project moved to Github.
* debian/patches/series: Added.
[ Michael Banck ]
* debian/rules (override_dh_auto_clean): No longer remove
Code/RDGeneral/versions.h, this is shipped upstream now. 
* debian/rdkit-doc.install: Removed, no longer needed.
* debian/rules (override_dh_installchangelogs): Update for new ReleaseNotes
extension.
* debian/rules (override_dh_auto_clean): Added Code/RDGeneral/versions.cpp
and auto-generated restructed-text source files.
2015-06-09 - Michael Banck <mbanck@debian.org>
rdkit (201503-2) unstable; urgency=medium
* debian/rules (override_dh_install): Create $(DOCDIR).
2015-06-07 - Michael Banck <mbanck@debian.org>
rdkit (201503-1) unstable; urgency=medium
* New upstream release (closes: #785192).
* debian/control (Description): Updated.
* debian/control (Build-Depends): Added python-sphinx
* debian/rules (override_dh_auto_build): New rule, build PDF user
documentation.
* debian/control (Build-Depends): Added doxygen and python-epydoc.
* debian/rdkit-doc.dirs: New file.
* debian/rules (DOCDIR): New variable.
* debian/rdkit-doc.install: Only install overview presentation.
* debian/rules (override_dh_auto_build): Build python and C++ API
documentation with python-epydoc and doxygen, as well as HTML
documentation.
* debian/rules (override_dh_install): Install PDF and HTML documentation.
* debian/rdkit-doc.doc-base: Reference PDF/HTML documentation and no longer
the overview PDF.
* debian/rules (override_dh_auto_clean): Remove files generated while
building documentation.
* debian/control (Build-Depends): Added texlive-latex-base,
texlive-latex-recommended, texlive-latex-extra and
texlive-fonts-recommended.
2014-10-25 - Michael Banck <mbanck@debian.org>
rdkit (201403-1) unstable; urgency=medium
* New upstream release.
* debian/patches/733359_bison3_compatibility.patch: Dropped. Fix applied to upstream.
* debian/patches/series: Removed.

See Also

Package Description
rdkit-doc_201709.3+dfsg-1_all.deb Collection of cheminformatics and machine-learning software (documentation)
rdma-core_20.0-1_amd64.deb RDMA core userspace infrastructure and documentation
rdmacm-utils_20.0-1_amd64.deb Examples for the librdmacm library
rdnssd_1.0.3-3_amd64.deb IPv6 recursive DNS server discovery daemon
rdp-alignment_1.2.0-5_all.deb Ribosomal Database Project (RDP) alignment tools package
rdp-classifier-doc_2.10.2-4_all.deb documentation and examples for rdp-classifier
rdp-classifier_2.10.2-4_all.deb extensible sequence classifier for fungal lsu, bacterial and archaeal 16s
rdp-readseq_2.0.2-6_all.deb Ribosomal Database Project (RDP) sequence reading and writing
rdtool-elisp_0.6.38-4_all.deb Emacs-lisp rd-mode for writing RD document
rdtool_0.6.38-4_all.deb RD document formatter
rdup_1.1.15-1_amd64.deb utility to create a file list suitable for making backups
re2c_1.1.1-1_amd64.deb tool for generating fast C-based recognizers
re_0.1-7_amd64.deb Russian Anywhere -- Russian text converter
read-edid_3.0.2-1+b1_amd64.deb hardware information-gathering tool for VESA PnP monitors
readline-common_7.0-5_all.deb GNU readline and history libraries, common files
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