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changes.log
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-----------------------
Changes (24/03/2014)
----------------------
a) Code optimisation
b) Solution selection rule updated
c) Bug fixed for RXN files
-----------------------
Changes (25/03/2014)
----------------------
a) Code optimisation
b) Bug fix (Rule)
c) RXN File path tokeniser fixed.
d) Similarity matrix printing updated.
e) Matching optimisations ported.
-----------------------
Changes (26/03/2014)
-----------------------
a) Fixed aromaticity related CDK bug
-----------------------
Changes (29/03/2014)
-----------------------
a) Partial handling of missing atom types.
This needs to be fixed as CDK level.
b) Optimised mapping.
c) Unbalanced reaction reporter, exception generation.
d) Ring vs non-ring bug fixed.
-----------------------
Changes (30/03/2014)
-----------------------
a) Stereo conservation is restored.
b) InChi labelling promoted if available.
c) Canonical container and serialised mapping.
d) 2D relayout for missing atoms.
e) Accept user defined customised AAM for balanced
reaction.
f) Automorphism.
-----------------------
Changes (31/03/2014)
-----------------------
a) Code optimisation (large rings).
b) Intuitive error message for unbalanced reaction.
-----------------------
Changes (02/04/2014)
-----------------------
a) RXN file property block with unsupported potential
DIAT COORDINATE BOND TYPE handled.
b) Fixed Thread bug in MCSPlus algorithm.
c) Radical based changes highlighted in the images.
d) Image size optimised 2048*600.
e) Unique naming sensitive to Radicals.
-----------------------
Changes (12/04/2014)
-----------------------
a) AAM image with atom mapping number.
b) AAM image in top-down orientation.
c) Reaction Similarity parser bug fixed.
d) Reaction Annotation option added.
-----------------------
Changes (15/04/2014)
-----------------------
a) CDK library updated, RXN file Hydrogen adder updated.
-----------------------
Changes (26/04/2014)
-----------------------
a) Graph matching bug fixed.
-----------------------
Changes (09/05/2014)
-----------------------
a) CDK updated 1.5.7 snapshot
b) Bug fix for reaction (transferases).
c) MMP output format updated.
-----------------------
Changes (11/05/2014)
-----------------------
a) Algorithm call for subgraph mapping updated (case R03775)
b) FP updating
-----------------------
Changes (15/05/2014)
-----------------------
a) Canonicalise the atom container based on the SMILES
b) Stereo loss is protected by using method a).
c) Bug fixes (phosphate etc.).
d) Optimise VF MCS
-----------------------
Changes (28/05/2014)
-----------------------
a) SMSD ring and atom types based matcher updated
b) Ring mapping based algorithm updated
c) Selection algorithm updated
-----------------------
Changes (16/06/2014)
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a) Single mapping bug fixed in substructure search
-----------------------
Changes (16/08/2014)
-----------------------
a) Mapping bug fixed
b) Code optimisation
c) SMSD updated
-----------------------
Changes (12/12/2014)
-----------------------
a) Mol Naming bug fixed
b) Complex mapping resolved 5.4.99.*
-----------------------
Changes (22/12/2014)
-----------------------
a) CDK-1.5.9
b) Minor tweaks
-----------------------
Changes (25/12/2014)
-----------------------
a) SMSD with max iteration limit
-----------------------
Changes (26/12/2014)
-----------------------
a) Ability to process unbalanced reactions, with warnings.
Note: Unbalanced reaction may result in erroneous bond change assumptions.
-----------------------
Changes (27/12/2014)
-----------------------
a) Unbalanced reaction bug fixed.
-----------------------
Changes (08/05/2015)
-----------------------
a) A few bug fixes
b) Draw aromatic bonds.
-----------------------
Changes (13/05/2015)
-----------------------
a) SMSD IAtom comparator
-----------------------
Changes (01/11/2015)
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a) CDK-1.5.10
b) Minor Cleanups
-----------------------
Changes (08/11/2015)
-----------------------
a) Set all null hydrogen counts in molecules to 0
b) Cleanup and Optimisation
-----------------------
Changes (30/12/2015)
-----------------------
a) Missing libs added (CDK & commons-cli)
b) Added build.xml (netbeans)
-----------------------
Changes (02/01/2016)
-----------------------
a) CDK 1.5.12 supported
b) Code cleaned and optimised
-----------------------
Changes (22/03/2016)
-----------------------
a) Old Atom Rank (Index) reported
-----------------------
Changes (31/05/2016)
-----------------------
a) Unbalanced reactions with Rearrangement bug fixed
b) CDK jar cdk-1.5.13.jar added
-----------------------
Changes (01/06/2016)
-----------------------
a) Migrate to Maven project with POM.xml
b) Version rdt-2.0-SNAPSHOT
-----------------------
Changes (14/04/2017)
-----------------------
a) Migrate to Maven project with POM.xml
b) Roll back Version rdt-1.5-SNAPSHOT
c) Fixed bugs
d) SMSD precedence on filter frag > stereo > energy
e) Java 8.0
f) CDK 1.5.14
-----------------------
Changes (28/04/2017)
-----------------------
a) MCSPlus improved
b) Version 1.5.1
c) Fixed bugs
d) Speed improved
-----------------------
Changes (13/10/2018)
-----------------------
a) MCSPlus renamed flavours
b) Version 2.0.0-SNAPSHOT with
c) CDK 2.x
d) Author name format change
e) Date changes
-----------------------
Changes (15/10/2018)
-----------------------
a) Loggers cleaned up
b) Version 2.0.1-SNAPSHOT with minor updates
c) Reaction SMILES
-----------------------
Changes (17/10/2018)
-----------------------
a) Stereo flag used for SMILES
b) Clean up
c) Optimised fragment mapping speed (phase 1)
-----------------------
Changes (21/10/2018)
-----------------------
a) Major gain in AAM speed
b) Improved MCS code in the SMSD
c) Code Clean and Bug fixes
-----------------------
Changes (22/10/2018)
-----------------------
a) Code clean up
b) Subgraph mapping improved
c) improved AAM Speed for complex graph
-----------------------
Changes (21/06/2020)
-----------------------
a) Code clean up and minor bug fixed (improved mapping)
b) CDK 2.3 add to the new build
c) Code dependency with the CDK
d) POM Updated
-----------------------
Changes (30/06/2020)
-----------------------
a) Concurrent modification error fixed
b) Exit when job done
c) Command line input typo in -c option fixed
d) Mol layout fixed
e) Enrich mapping pair
f) Moiety added
g) Use multi core
-----------------------
Changes (07/07/2020)
-----------------------
a) BioInception's mapping algorithm patch added
-----------------------
Changes (05/03/2021)
-----------------------
a) -b option for transporter reactions (no bond change)
b) cdk-2.4-SNAPSHOT.jar added
c) clean up
-----------------------
TO DO
-----------------------
a) CDK to handle missing atom types like Fe, Co etc.
b) Fix DIAT bonds in the CDK.
c) Old Atom Rank reporting test.