Hi Greg, I can confirm the issue is solved here.
Cheers ! Drew On Sun, 28 Mar 2021 at 08:32, Greg Landrum <greg.land...@gmail.com> wrote: > Hi Drew, > > Thanks for pointing out the problem. I had inadvertently done the conda > builds using freetype, but I forgot to add a freetype dependency. > It should be fixed now. Note: removed the old builds and uploaded new > ones, so you'll probably need to do a conda uninstall and then conda > install again. > > -greg > > > On Sat, Mar 27, 2021 at 8:09 PM Drew Gibson <drew.gibso...@googlemail.com> > wrote: > >> Hi, >> >> just a heads-up that I'm seeing the following error on MacOS on trying to >> create the rdkit extension in a chembl_28 db. >> >> chembl_28=# create extension if not exists rdkit; >> ERROR: could not load library >> "/Users/drew/anaconda3/envs/rdkit-psql-2021/lib/rdkit.so": >> dlopen(/Users/drew/anaconda3/envs/rdkit-psql-2021/lib/rdkit.so, 10): >> Library not loaded: /usr/local/opt/freetype/lib/libfreetype.6.dylib >> Referenced from: /Users/drew/anaconda3/envs/rdkit-psql-2021/lib/rdkit.so >> Reason: image not found >> chembl_28=# >> >> I'm using a Mac Mini 2018 with Big Sur version 11.2.3. I created my >> conda environment using the postgresql=12.2 option - haven't tried the >> others but then the issue doesn't seem related to postgresql. >> >> I subsequently installed the 2020.03.3 version with postgresql=12.2 and >> have had no problems. >> >> Thanks ! >> >> Drew >> >> >> On Fri, 26 Mar 2021 at 15:14, Greg Landrum <greg.land...@gmail.com> >> wrote: >> >>> Dear all, >>> >>> I'm pleased to announce that the 2021.03 version of the RDKit is >>> released. We actually managed to get the .03 release done during March. >>> Shocking! ;-) >>> The release notes are below.[1] >>> >>> The release files are on the github release page: >>> https://github.com/rdkit/rdkit/releases/tag/Release_2021_03_1 >>> The DOI for this release is: >>> https://doi.org/10.5281/zenodo.4639022 >>> >>> I do not plan to do conda builds for the Python wrappers in the rdkit >>> channel for this release. The builds done as part of the conda-forge >>> project are automated and cover more Python versions and operating systems >>> than I could ever hope to do manually. >>> Please install the rdkit using conda-forge: >>> conda install -c conda-forge rdkit >>> I believe that the conda-forge builds of the new version should appear >>> over the next couple of days. >>> >>> I hope to finish the conda builds of the PostgreSQL cartridge for linux >>> and the mac and have them available in the rdkit channel by later today >>> or tomorrow. >>> >>> The online version of the documentation at rdkit.org ( >>> http://rdkit.org/docs/index.html) has been updated. >>> >>> Thanks to everyone who submitted code, bug reports, and suggestions for >>> this release! >>> >>> Please let me know if you find any problems with the release or have >>> suggestions for the next one, which is scheduled for September/October 2021. >>> >>> Best Regards, >>> -greg >>> [1] We probably should figure out some way to make the release notes a >>> bit less verbose. ;-) >>> >>> >>> # Release_2021.03.1 >>> (Changes relative to Release_2020.09.1) >>> >>> ## Backwards incompatible changes >>> - The distance-geometry based conformer generation now by defaults >>> generates >>> trans(oid) conformations for amides, esters, and related structures. >>> This can >>> be toggled off with the `forceTransAmides` flag in EmbedParameters. >>> Note that >>> this change does not impact conformers created using one of the ET >>> versions. >>> (#3794) >>> - The conformer generator now uses symmetry by default when doing RMS >>> pruning. >>> This can be disabled using the `useSymmetryForPruning` flag in >>> EmbedParameters. (#3813) >>> - Double bonds with unspecified stereochemistry in the products of >>> chemical >>> reactions now have their stereo set to STEREONONE instead of STEREOANY >>> (#3078) >>> - The MolToSVG() function has been moved from rdkit.Chem to >>> rdkit.Chem.Draw >>> (#3696) >>> - There have been numerous changes to the RGroup Decomposition code >>> which change >>> the results. (#3767) >>> - In RGroup Decomposition, when onlyMatchAtRGroups is set to false, each >>> molecule >>> is now decomposed based on the first matching scaffold which adds/uses >>> the >>> least number of non-user-provided R labels, rather than simply the >>> first >>> matching scaffold. >>> Among other things, this allows the code to provide the same results >>> for both >>> onlyMatchAtRGroups=true and onlyMatchAtRGroups=false when suitable >>> scaffolds >>> are provided without requiring the user to get overly concerned about >>> the >>> input ordering of the scaffolds. (#3969) >>> - There have been numerous changes to >>> `GenerateDepictionMatching2DStructure()` (#3811) >>> - Setting the kekuleSmiles argument (doKekule in C++) to MolToSmiles >>> will now >>> cause the molecule to be kekulized before SMILES generation. Note that >>> this >>> can lead to an exception being thrown. Previously this argument would >>> only >>> write kekulized SMILES if the molecule had already been kekulized >>> (#2788) >>> - Using the kekulize argument in the MHFP code will now cause the >>> molecule to be >>> kekulized before the fingerprint is generated. Note that becaues >>> kekulization >>> is not canonical, using this argument currently causes the results to >>> depend >>> on the input atom numbering. Note that this can lead to an exception >>> being >>> thrown. (#3942) >>> - Gradients for angle and torsional restraints in both UFF and MMFF were >>> computed >>> incorrectly, which could give rise to potential instability during >>> minimization. >>> As part of fixing this problem, force constants have been switched to >>> using >>> kcal/degree^2 units instead of kcal/rad^2 units, consistently with the >>> fact that >>> angle and dihedral restraints are specified in degrees. (#3975) >>> >>> ## Highlights >>> - MolDraw2D now does a much better job of handling query features like >>> common >>> query bond types, atom lists, variable attachment points, and link >>> nodes. It >>> also supports adding annotations at the molecule level, displaying >>> brackets >>> for Sgroups, rendering the ABS flag for stereochemistry, and a new >>> "comic" >>> mode. >>> - There are two new Contrib packages: NIBRStructureFilters and >>> CalcLigRMSD >>> - There have been a number of improvements made to the R-Group >>> Decomposition >>> code which make it both more flexible and considerably faster >>> >>> ## Acknowledgements >>> Michael Banck, Christopher Von Bargen, Jason Biggs, Patrick Buder, Ivan >>> Chernyshov, Andrew Dalke, Xiaorui Dong, Carmen Esposito, Nicholas Firth, >>> Enrico >>> Gandini, James Gayvert, Gareth Jones, Eisuke Kawashima, Steven Kearnes, >>> Brian >>> Kelley, Mark Mackey, Niels Kristian Kjærgård Madsen, Luca Naef, Dan >>> Nealschneider, Jin Pan, Daniel Paoliello, António JM Ribeiro, Sereina >>> Riniker, >>> Braxton Robbason, Jaime Rodríguez-Guerra, Ricardo Rodriguez-Schmidt, >>> Steve >>> Roughley, Vincent F. Scalfani, Nadine Schneider, Philippe Schwaller, Dan >>> Skatov, >>> Pascal Soveaux, Paolo Tosco, Kazuya Ujihara, Riccardo Vianello, Shuzhe >>> Wang, >>> Piotr Wawrzyniak, Maciej Wójcikowski, Zhijiang Yang, Yutong Zhao >>> 'driesvr', 'GintasKam', 'SPKorhonen', 'pkubaj', 'AnPallo', 'darintay', >>> 'slchan3', 'Robins', 'sirbiscuit', 'amateurcat', 'noncomputable', >>> 'yurivict', >>> 'magattaca' >>> >>> ## Contrib updates: >>> - Added NIBRStructureFilters: a set of substructure filters for >>> hit-list triaging together with python code for applying them. The filters >>> are described in the publication >>> https://dx.doi.org/10.1021/acs.jmedchem.0c01332 >>> (github pull #3516 from NadineSchneider) >>> - Added CalcLigRMSD: flexible python code for calculating RMSD between >>> pre-aligned molecules >>> (github pull #3812 from cespos) >>> >>> ## Bug Fixes: >>> - Casting int to uint in MorganFingerprintHelper leads to unexpected >>> behaviour. >>> (github issue #1761 from SiPa13) >>> - MolChemicalFeature.GetPos() returns value for molecule's default >>> conformer >>> (github issue #2530 from greglandrum) >>> - Unable to catch RDKit exceptions in linked library when compiling >>> with fvisibility=hidden >>> (github issue #2753 from cdvonbargen) >>> - Reaction rendering always shows molecules in aromatic form >>> (github issue #2976 from greglandrum) >>> - Reactions setting unspecified double-bond stereo to STEREOANY >>> (github issue #3078 from ricrogz) >>> - PDB output flavor&2 documentation change >>> (github issue #3089 from adalke) >>> - WedgeMolBonds() should prefer degree-1 atoms >>> (github issue #3216 from greglandrum) >>> - Error in ChemAxon SMILES "parsing" >>> (github issue #3320 from IvanChernyshov) >>> - Incorrect number of radical electrons calculated for metals >>> (github issue #3330 from greglandrum) >>> - Problem with lifetime linkage of mols and conformers >>> (github issue #3492 from amateurcat) >>> - Traceback when pickling ROMol after BCUT descriptors are calculated >>> (github issue #3511 from d-b-w) >>> - Fix AUTOCORR2D descriptors >>> (github pull #3512 from ricrogz) >>> - SDMolSupplier requires several attempts to load a SDF file in Python >>> 3.6/3.7 >>> (github issue #3517 from jaimergp) >>> - Remove accidentally included boost header >>> (github pull #3518 from ricrogz) >>> - legend_height_ should be preserved after drawing the molecule >>> (github pull #3520 from greglandrum) >>> - remove the include directive for unused <access/tuptoaster.h> header >>> (github pull #3525 from rvianello) >>> - C++ build fails when configured with >>> RDKIT_USE_BOOST_SERIALIZATION=OFF >>> (github issue #3529 from rvianello) >>> - Newest RDKIT version allowing chemically invalid smiles >>> (github issue #3531 from GintasKam) >>> - Behaviour of generate_aligned_coords for erroneous inputs >>> (github issue #3539 from dskatov) >>> - Drawing artifacts in draw_to_canvas_with_offset >>> (github issue #3540 from dskatov) >>> - Error adding PNG metadata when kekulize=False >>> (github issue #3543 from gayverjr) >>> - Add missing methods to remove SubstanceGroup attributes >>> (github pull #3547 from greglandrum) >>> - Error writing SDF data containing UTF-8 to a StringIO object >>> (github issue #3553 from greglandrum) >>> - correct handling of amide distances for macrocycles >>> (github pull #3559 from hjuinj) >>> - rdMolDraw2D, problems during generation of pictures from SMARTS, >>> differences between Cairo and SVG >>> (github issue #3572 from wopozka) >>> - Fix example of SmilesToMol >>> (github pull #3575 from kazuyaujihara) >>> - atom/bond notes handle capital letters incorrectly >>> (github issue #3577 from greglandrum) >>> - Get MolDraw2DQt working again >>> (github pull #3592 from greglandrum) >>> - Scientific notation in SDF V3000 files >>> (github issue #3597 from mark-cresset) >>> - Fix: add missing python wrappers for MolDraw2DQt >>> (github pull #3613 from greglandrum) >>> - V3K mol block parser not saving the chiral flag >>> (github issue #3620 from greglandrum) >>> - Inconsistent metal disconnectors >>> (github issue #3625 from pschwllr) >>> - Ring stereochemistry not properly removed from N atoms >>> (github issue #3631 from greglandrum) >>> - moldraw2djs should not close all polygonal paths >>> (github pull #3634 from greglandrum) >>> - Unidentifiable C++ Exception with FMCS >>> (github issue #3635 from proteneer) >>> - Bump catch2 version to allow builds on Apple M1 >>> (github pull #3641 from naefl) >>> - Segmentation fault when parsing InChI >>> (github issue #3645 from AnPallo) >>> - RDK_BUILD_THREADSAFE_SSS does not work as expected >>> (github issue #3646 from pascal-soveaux) >>> - Disabling MaeParser and CoordGen Support Breaks the Build >>> (github issue #3648 from proteneer) >>> - BondStereo info lost in FragmentOnBonds() >>> (github pull #3649 from bp-kelley) >>> - memory leak when sanitization fails in InChIToMol() >>> (github issue #3655 from greglandrum) >>> - Qt GUI libraries being linked into rdmolops.so when Qt support is >>> enabled >>> (github issue #3658 from ricrogz) >>> - Documentation of Chem.rdmolops.GetMolFrags's frag argument is wrong >>> (github issue #3670 from noncomputable) >>> - fmcs() + bogus input causes engine crash >>> (github issue #3687 from robins) >>> - qmol_from_ctab() with NULL crashes engine >>> (github issue #3688 from robins) >>> - qmol_from_smiles() + bogus input causes engine crash >>> (github issue #3689 from robins) >>> - Check PIL support for tostring and fromstring >>> (github pull #3690 from sirbiscuit) >>> - Move MolToSVG() to rdkit.Chem.Draw (Addresses #3694) >>> (github pull #3696 from ricrogz) >>> - Pandas AttributeError when rendering Molecule in DataFrame >>> (github issue #3701 from enricogandini) >>> - Memory leak in EnumerateLibrary >>> (github issue #3702 from jose-mr) >>> - Fix to add ZLIB_INCLUDE_DIRS for Windows build >>> (github pull #3714 from kazuyaujihara) >>> - Docs/Book: Unexpected unicode character makes pdflatex build fail >>> (github issue #3738 from mbanck) >>> - Test suite failures if eigen3 is not available >>> (github issue #3740 from mbanck) >>> - Regression in depiction of double bonds in aromatic rings >>> (github issue #3744 from ptosco) >>> - RGD with RGroupMatching.GA leaks memory and takes too long >>> (github issue #3746 from ptosco) >>> - Fix comment to match the code in RemoveHsParameters >>> (github pull #3747 from jasondbiggs) >>> - Inconsistent canonical tautomer on repeated application >>> (github issue #3755 from darintay) >>> - bonds no longer highlighted in substruct matches in jupyter >>> (github issue #3762 from greglandrum) >>> - SubstanceGroup output doesn't correctly quote " symbols >>> (github issue #3768 from greglandrum) >>> - MolToSmarts inverts direction of dative bond >>> (github issue #3774 from IvanChernyshov) >>> - Regression in dihedral constraints >>> (github issue #3781 from ptosco) >>> - Fix pillow error in IPythonConsole.py >>> (github pull #3783 from skearnes) >>> - lock swig version in MacOS CI builds >>> (github pull #3789 from greglandrum) >>> - DrawMorganBit errors when useSVG is False >>> (github issue #3796 from ncfirth) >>> - SubstructLibrary Cached Smiles Holders have bad behavior with bad >>> smiles >>> (github issue #3797 from bp-kelley) >>> - MolFromSmiles('[He]') produces a diradical helium atom >>> (github issue #3805 from jasondbiggs) >>> - NaNs from AUTOCORR2D descriptor >>> (github issue #3806 from greglandrum) >>> - MaeMolSupplier throws an invariant exception on parsing an >>> "undefined" chirality label >>> (github issue #3815 from ricrogz) >>> - Sanitize molecules when SMILES needs to be produced in PandasTools >>> (github pull #3818 from mwojcikowski) >>> - Tautomer Query copy constructor is shallow not deep causing >>> segfaults in destructor >>> (github issue #3821 from bp-kelley) >>> - OptimizeMolecule and OptimizeMoleculeConfs Argument Bug >>> (github issue #3824 from xiaoruiDong) >>> - rdMolEnumerator.Enumerate() fragile w.r.t. atom ordering >>> (github issue #3844 from greglandrum) >>> - MinimalLib: Bonds are parallel in SVG but not on an HTML5 Canvas >>> (github issue #3852 from dskatov) >>> - AddHs creates H atom with nan coordinates on edge case 2D structure >>> (github issue #3854 from ricrogz) >>> - Build error with static boost libraries (v1.73) >>> (github issue #3865 from nielskm) >>> - Make sure that added R-groups have non-zero coordinates >>> (github pull #3877 from ptosco) >>> - Bad H coordinates on fused ring >>> (github issue #3879 from greglandrum) >>> - SubstructLibrary needs to check bond ring queries as well >>> (github issue #3881 from bp-kelley) >>> - Fixes Amine.Tertiary.Aromatic definition >>> (github pull #3883 from bp-kelley) >>> - inconsistency in seedSmarts in FMCS between and >>> GetSubstructureMatches >>> (github issue #3886 from proteneer) >>> - PandasTools.RGroupDecomposition throws an error when >>> redraw_sidechains is set to True. >>> (github pull #3888 from greglandrum) >>> - Dev/update glare to py3 >>> (github pull #3892 from bp-kelley) >>> - ConfGen: Macrocycle torsion terms not being used with fused >>> macrocycles >>> (github pull #3894 from greglandrum) >>> - Broken KNIME link in README >>> (github issue #3897 from yurivict) >>> - Change class to struct for forward declaration >>> (github pull #3906 from bp-kelley) >>> - Fixes issues with unlabelled groups on aromatic nitrogens >>> (github pull #3908 from ptosco) >>> - Fix #3659 regression introduced in #3832 >>> (github pull #3909 from ricrogz) >>> - Error rendering SMARTS queries with atom OR lists >>> (github issue #3912 from greglandrum) >>> - MoDraw2D: Get tests working without freetype >>> (github pull #3923 from greglandrum) >>> - RGD default scoring function does not always work as expected >>> (github issue #3924 from jones-gareth) >>> - MolDraw2D: relative font size changes with bond lengths in molecule >>> (github issue #3929 from greglandrum) >>> - MolDraw2D: coordinates for reactions not being used >>> (github issue #3931 from greglandrum) >>> - Follow-on patch for changes in #3899 >>> (github issue #3932 from greglandrum) >>> - Fix MolDraw2DQt exports >>> (github pull #3935 from ricrogz) >>> - Fix building JavaWrappers on Windows, dynamic linking >>> (github pull #3936 from ricrogz) >>> - Boost header warnings when compiling >>> (github issue #3956 from jasondbiggs) >>> - Adds removeAllHydrogenRGroupsAndLabels and fixes kekulization issues >>> (github pull #3944 from ptosco) >>> - MolToJSONData fails when mol has a property that can't be stringified >>> (github issue #3956 from jasondbiggs) >>> - RWMol should reset(), not release(), dp_delAtoms and dp_delBonds >>> (github pull #3970 from greglandrum) >>> >>> >>> ## New Features and Enhancements: >>> - add context managers for writers >>> (github issue #2217 from greglandrum) >>> - MolToSmiles(kekuleSmiles=True) gives SMILES with aromatic bonds >>> (github issue #2788 from adalke) >>> - allow specification of color map when drawing similarity maps >>> (github issue #2904 from greglandrum) >>> - Clean up CMake files >>> (github pull #3417 from e-kwsm) >>> - Speed up GraphMol/Chirality.cpp/iterateCIPRanks >>> (github pull #3482 from jinpan) >>> - Removes function which is an exact duplicate of another function >>> (github pull #3524 from ptosco) >>> - A couple of minor improvements to FindCairo >>> (github pull #3535 from ptosco) >>> - Give a bit more time to RGD test in debug builds >>> (github pull #3536 from ptosco) >>> - A couple of fixes to the build system >>> (github pull #3538 from ptosco) >>> - Modularized WASM module >>> (github issue #3561 from dskatov) >>> - A couple changes to speedup bulk similarity calculations from Python >>> (github pull #3574 from greglandrum) >>> - add documentation for the JS wrappers >>> (github pull #3583 from greglandrum) >>> - add a "comic mode" to MolDraw2D >>> (github pull #3584 from greglandrum) >>> - Add rendering of SGroup brackets to MolDraw2D >>> (github pull #3586 from greglandrum) >>> - Update Install.md >>> (github pull #3589 from slchan3) >>> - Add explicit support for remaining CTAB query bond types >>> (github issue #3599 from greglandrum) >>> - update Cookbook stereochemistry examples >>> (github pull #3604 from vfscalfani) >>> - Add support for rendering SGroup data fields to MolDraw2D >>> (github pull #3619 from greglandrum) >>> - Support rendering the "ABS" flag in MolDraw2D >>> (github issue #3623 from greglandrum) >>> - Support drawing some query bonds >>> (github pull #3624 from greglandrum) >>> - Support rendering variable attachment points >>> (github pull #3626 from greglandrum) >>> - add configuration option to disable atom symbols in the rendering >>> (github pull #3630 from greglandrum) >>> - Render link nodes in MolDraw2D >>> (github issue #3637 from greglandrum) >>> - First pass at MolZip (now with bond stereo!) >>> (github pull #3644 from bp-kelley) >>> - Add molecule annotations/notes to MolDraw2D >>> (github pull #3651 from greglandrum) >>> - support setting MolDraw2DOptions using JSON from Python >>> (github pull #3660 from greglandrum) >>> - Make the scope control for Qt more idiomatic >>> (github pull #3663 from d-b-w) >>> - Expanded MolEnumerator functionality >>> (github pull #3664 from greglandrum) >>> - add support for generating pattern fps for MolBundles >>> (github pull #3665 from greglandrum) >>> - Add a callback function to EmbedParameters struct >>> (github issue #3667 from jasondbiggs) >>> - update SequenceParsers.cpp >>> (github pull #3683 from magattaca) >>> - MCS: extend completeRingsOnly to cover atoms as well >>> (github issue #3693 from driesvr) >>> - Add Molbundle search to SWIG >>> (github pull #3698 from jones-gareth) >>> - Added getMessage method to exceptions >>> (github pull #3700 from sroughley) >>> - add context manager for MolSuppliers >>> (github issue #3703 from greglandrum) >>> - Make better use of strictParsing for SGroups >>> (github pull #3705 from ptosco) >>> - Allow using POPCNT on big-endian ppc64 >>> (github pull #3727 from pkubaj) >>> - Cleanup: remove fromstring and tostring from functions working with >>> pillow >>> (github issue #3730 from greglandrum) >>> - Set strictParsing to false in MinimalLib >>> (github pull #3737 from ptosco) >>> - 3D MCS - Minimal version, no refactoring >>> (github pull #3749 from robbason) >>> - Include Winsock2.h instead of Windows.h in DebugTrace.h >>> (github pull #3756 from dpaoliello) >>> - R group match any issue >>> (github pull #3767 from jones-gareth) >>> - Support new coordgen option to not always make bonds to metals >>> zero-order >>> (github pull #3769 from greglandrum) >>> - DistanceGeometry: add flag to enforce trans amides >>> (github pull #3794 from greglandrum) >>> - MolDraw2D: first pass at rendering atom lists >>> (github pull #3804 from greglandrum) >>> - Issue a warning when embedding a molecule with no Hs >>> (github pull #3807 from greglandrum) >>> - Add tautomer query to the substructlibrary >>> (github pull #3808 from bp-kelley) >>> - Enhanced generateDepictionMatching2DStructure functionality >>> (github pull #3811 from ptosco) >>> - Confgen: add option to use symmetry when doing RMS pruning >>> (github pull #3813 from greglandrum) >>> - Remove boost::foreach from public headers >>> (github pull #3820 from ricrogz) >>> - Adds isotopeLabels and dummyIsotopeLabels MolDrawOptions >>> (github pull #3825 from ptosco) >>> - Added 2 Cookbook examples >>> (github pull #3831 from vfscalfani) >>> - Separate MolDraw2DQt into its own library >>> (github pull #3832 from d-b-w) >>> - Facilities for interactive modification of molecule drawing >>> (github pull #3833 from SPKorhonen) >>> - cleanup a bunch of compiler warnings >>> (github pull #3849 from greglandrum) >>> - add a new mol draw option to draw wedge bonds with a single color >>> (github pull #3860 from jasondbiggs) >>> - Add Kier Phi descriptor >>> (github pull #3864 from greglandrum) >>> - Add basic support for hydrogen bonds >>> (github pull #3871 from greglandrum) >>> - Allow batch editing of molecules: removal only >>> (github pull #3875 from greglandrum) >>> - Allow retrieving the _ErGAtomTypes property from Python >>> (github pull #3878 from ptosco) >>> - Exposes InsertMol to python RWMol >>> (github pull #3907 from bp-kelley) >>> - Use https for Avalon and Inchi downloads >>> (github pull #3915 from ptosco) >>> - support empty/missing SDT lines for SGroup data >>> (github pull #3916 from greglandrum) >>> - Cookbook entries should be updated >>> (github issue #3917 from greglandrum) >>> - MolDraw2D: support changing annotation colours >>> (github pull #3919 from greglandrum) >>> - include context managers for the multithreaded suppliers too >>> (github pull #3920 from greglandrum) >>> - Documentation cleanup and update >>> (github pull #3922 from greglandrum) >>> - remove an MSVC++ warning caused by #3849 >>> (github pull #3927 from greglandrum) >>> - Adds removeAllHydrogenRGroupsAndLabels and fixes kekulization issues >>> (github pull #3944 from ptosco) >>> - Remove temporary labels from RGD results >>> (github pull #3947 from ptosco) >>> - appended a new project depend on RDKit >>> (github pull #3955 from kotori-y) >>> - Do not add unnecessary R-labels (and an optimization) >>> (github pull #3969 from ptosco) >>> - Add return codes and make RGroupDecomp less verbose >>> (github pull #3971 from bp-kelley) >>> - update to coordgen 2.0.0 >>> (github pull #3974 from greglandrum) >>> >>> >>> ## Deprecated code (to be removed in a future release): >>> - The "minimizeOnly" option for coordgen will be removed in the next >>> RDKit release >>> >>> _______________________________________________ >>> Rdkit-announce mailing list >>> rdkit-annou...@lists.sourceforge.net >>> https://lists.sourceforge.net/lists/listinfo/rdkit-announce >>> >>
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