- implement get_v2Kmolblock() in MinimalLib
- add the possibility to specify the MDL version preference as a get_molblock() forceMDLVersion JSON parameter, which is ignored by get_v3Kmolblock() and get_v2Kmolblock()
- changes in response to review
Co-authored-by: ptosco <paolo.tosco@novartis.com>
* Trim spaces from RDProp strings to simulate reading from SDFiles
* Update documentation
* Use the correct doc strings
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Co-authored-by: Brian Kelley <bkelley@glysade.com>
* patch RapidJSON to make sure it builds on all platforms
* remove unnecessary sed command from Docker recipe
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Co-authored-by: ptosco <paolo.tosco@novartis.com>
* set export.h and test.h to go to the correct places in RDKitUtils
* use cmake_source_dir so cmake files are picked up in list
* use cmake_current_source_dir in MolInterchange
* use rdkit variables to place rapidjson and headers in correct places
This reverts commit 040bdb61c7.
During testing of using this as a replacement for portions of
getTheFrags in getMolFrags, several issues came up regarding
how copies should actually work in practice. These are being
corrected in a new pr: https://github.com/rdkit/rdkit/pull/8811
Co-authored-by: Brian Kelley <bkelley@glysade.com>
* Create a function to extract some specified atoms from a ROMol as a new ROMol by creating new graph (#8742)
This adds a new api, `RDKit::MolOps::ExtractMolFragment`, to allow efficient
extractions of mol fragments from large mols. Compared to the approach where
we delete "unwanted" atoms/bonds from the input mol, this api is faster for
small mols (about 2x faster) and at least 3x faster for big mols
(was 10x faster for "CCC"*1000).
* clang-format
* review comments
* cleanup
* review comments
* fix build failure
---------
Co-authored-by: Your Name <you@example.com>
* Set explicit COST=100 for SQL functions
* Adjust COST to 100 in current databases and up the cartridge version
* Use CREATE OR REPLACE for consistency
* Update the version number in rdkit.control
Fixes github issue #8597.
* UFFGetMoleculeForceField was returning
PyForceField* before the class was registered via rdForceField,
which caused “No Python class registered” errors in Python when
using multiple conformers.
* This patch forces rdForceField to be
imported during rdForceFieldHelpers module init, ensuring the
class is always registered before helper functions are used.
* Add unit test
* Adds missing options docstring
* Always be cleaning
* Fix typos in RGroupDecomposition module
* Update documentation on configuring doxygen
* Was a step that I couldn't find reference to besides in the Makefile
* Undo american spelling of labelling
* British spelling appears more consistent
* Fix style of RGroupDecompositionParameters parameter
* Also fixes a typo
* Remove unintentional use of docstring
* Was assigning documentation about the parameters to the
RGroupDecomposition
* Remove empty string
* Apply suggestions from code review
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
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Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
* backup
builds but no tests
* deprecate old form
* initial basic tests for bond property lists
* Tests pass
Fixes#8777
* add deprecations to release notes
* - avoid computing size of a constant at runtime
- replace multiple instances of a numeric constant with a literal constant
- avoid unnecessary copying of strings in iterations and function calls
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Co-authored-by: ptosco <paolo.tosco@novartis.com>
* - avoid code duplication through a templated function
- enable switching off boolean flags via JSON and not just on as before
* ran clang-format
* change in response to review
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Co-authored-by: ptosco <paolo.tosco@novartis.com>
* add test
* potential fix
* whops\!
* support disabling ring stereo in rankMolAtoms
* pass atom ranks into the ring-stereo detection code
* all tests pass
* forgot a file
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Co-authored-by: Ric R. <ricrogz@gmail.com>
* Fist pass at CDX support
* Enable CDX support for reading (also) in the CDXMLParser API
* Add cdxml test files
* Update swig wrappers for CDXMLFormat and Parameters
* Add constructor to ChemDrawParserParams
* Add Java SWIG support for ChemDraw
* Add chemdraw define to rdconfig
* Add missing chemdraw deps
* Remove direct expat link
* Fix Java linkages for ChemDraw
* Remove bad merge code
* Remove bad merge code
* Fix csharp builds
* Add sniffer for the ChemDraw DataStream
* Include filesystem
* Fix test on windows
* Add more CDX tests
* Ensure streams are open in binary mode to support CDX on windows
* Fix text to show that a Block is the text input, not a file
* Fix CSharp test
* Disable CDX tests when not building chemdraw
* Turn back on chemdraw
* Response to review
* Turn off chemdraw support for the limited external test
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Co-authored-by: Brian Kelley <bkelley@glysade.com>
* Fix parse error messages for bad characters
This updates the SMILES and SMARTS parser error messages to include the token
position for "bad" characters.
* copy generated files
* add test
* Try tab-separated before space-separated when reading synthon lines.
Fix bug in looking up reactions by name.
amino_acid.txt had a mixture of tab-separated and space-separated lines which is no longer allowed.
* Typo
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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
* get SynthonSpace.cpp to build also when RDK_USE_BOOST_SERIALIZATION is
not defined
* test should not fail when RDK_USE_BOOST_SERIALIZATION is not defined
* - expose reading/writing PNG metadata to CFFI and MinimalLib
- add relevant CFFI and MinimalLib unit tests
- add RDK_USE_BOOST_PROGRAM_OPTIONS CMake option
- enable using standalone zlib in the absence of boost::iostreams for parsing PNG files
- enable linking against maeparser in the absence of boost::iostreams also on Windows
- enable building RDKit in the absence of boost::program_options
* add check for boost::program_options
* change size_t into std::uint64_t in SearchResults for consistency with doTheSearch() which uses std::uint64_t
* change size_t into std::uint64_t in SearchResults for consistency with
SynthonSpaceSearcher::doTheSearch()
* set CMake policy to allow YAeHMOP to require a version which is not
actually supported
* reverted External/YAeHMOP/CMakeLists.txt to master version
* check if Windows build will work
* fix build
* configure zlib install location
* build zlib dependency
* include zlib header directory
* explicitly set PropertyFlags.AllProps so the test does not fail on
static builds
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Co-authored-by: ptosco <paolo.tosco@novartis.com>
* fix scsr parsing for non-template SUP groups
* Rempoved two tests not related to this PR
* Update Code/GraphMol/FileParsers/SCSRMolFileParser.cpp
added the constexpr as suggested
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
* changed constrexpr to const for std:string
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Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
