~vcs-imports/cdk/trunk : changes

~vcs-imports/cdk/trunk » Changes from revision 10233

From Revision 10233 to 10214

Rev	Summary	Authors	Tags	Date
10233	cdk.bug 2490336 fixed cdk.bug 2490336 fixed	djiao	cdk-1.1.6	15 years ago
10232	Added InChIKey generation support Added InChIKey generation support	egonw		15 years ago
10231	Updated Eclipse config files Updated Eclipse config files	egonw		15 years ago
10230	Uploaded JNI-InChI 0.5 Uploaded JNI-InChI 0.5	egonw		15 years ago
10229	Allow two white lines at the end of the file Allow two white lines at the end of the file	egonw		15 years ago
10228	refactored a method refactored a method git-svn-id: https://cdk.svn.sourceforge.net/svnroot/cdk/cdk/trunk@12479 eb4e18e3-b210-0410-a6ab-dec725e4b171 Author: shk3 <shk3@eb4e18e3-b210-0410-a6ab-dec725e4b171>	egonw		15 years ago
10227	refactored a method refactored a method git-svn-id: https://cdk.svn.sourceforge.net/svnroot/cdk/cdk/trunk@12478 eb4e18e3-b210-0410-a6ab-dec725e4b171 Author: shk3 <shk3@eb4e18e3-b210-0410-a6ab-dec725e4b171>	egonw		15 years ago
10226	model builder working again model builder working again git-svn-id: https://cdk.svn.sourceforge.net/svnroot/cdk/cdk/trunk@12477 eb4e18e3-b210-0410-a6ab-dec725e4b171 Author: shk3 <shk3@eb4e18e3-b210-0410-a6ab-dec725e4b171>	egonw		15 years ago
10225	problems with modelbuilder are due to atomtyping; writing an... problems with modelbuilder are due to atomtyping; writing and reading molecules as smiles helps git-svn-id: https://cdk.svn.sourceforge.net/svnroot/cdk/cdk/trunk@12475 eb4e18e3-b210-0410-a6ab-dec725e4b171 Author: shk3 <shk3@eb4e18e3-b210-0410-a6ab-dec725e4b171>	egonw		15 years ago
10224	Some compile fixes for fails that sneaked in during the prev... Some compile fixes for fails that sneaked in during the previous trunk-messed-up patch commits	egonw		15 years ago
10223	Correction of the solution Correction of the solution git-svn-id: https://cdk.svn.sourceforge.net/svnroot/cdk/cdk/trunk@13161 eb4e18e3-b210-0410-a6ab-dec725e4b171 Author: miguelrojasch <miguelrojasch@eb4e18e3-b210-0410-a6ab-dec725e4b171>	egonw		15 years ago
10222	added method to calculate the Total Mass Number given a IMol... added method to calculate the Total Mass Number given a IMolecularFormula git-svn-id: https://cdk.svn.sourceforge.net/svnroot/cdk/cdk/trunk@13160 eb4e18e3-b210-0410-a6ab-dec725e4b171 Author: miguelrojasch <miguelrojasch@eb4e18e3-b210-0410-a6ab-dec725e4b171>	egonw		15 years ago
10221	Added copyright info Added copyright info git-svn-id: https://cdk.svn.sourceforge.net/svnroot/cdk/cdk/trunk@12914 eb4e18e3-b210-0410-a6ab-dec725e4b171 Author: djiao <djiao@eb4e18e3-b210-0410-a6ab-dec725e4b171>	egonw		15 years ago
10220	Added missing dep Added missing dep git-svn-id: https://cdk.svn.sourceforge.net/svnroot/cdk/cdk/trunk@12756 eb4e18e3-b210-0410-a6ab-dec725e4b171 Author: egonw <egonw@eb4e18e3-b210-0410-a6ab-dec725e4b171>	egonw		15 years ago
10219	Rearranged the order of operations and provided a useful mes... Rearranged the order of operations and provided a useful message. Added bug annotation git-svn-id: https://cdk.svn.sourceforge.net/svnroot/cdk/cdk/trunk@12755 eb4e18e3-b210-0410-a6ab-dec725e4b171 Author: rajarshi <rajarshi@eb4e18e3-b210-0410-a6ab-dec725e4b171>	egonw		15 years ago
10218	Updated test to check that a aromatic molecle coming from tw... Updated test to check that a aromatic molecle coming from two diferent sources (kekule and aromatic SMILES) gets represented internally as the same thing. Currently does not git-svn-id: https://cdk.svn.sourceforge.net/svnroot/cdk/cdk/trunk@12754 eb4e18e3-b210-0410-a6ab-dec725e4b171 Author: rajarshi <rajarshi@eb4e18e3-b210-0410-a6ab-dec725e4b171>	egonw		15 years ago
10217	removed "throws CDKException" from method StructureResonance... removed "throws CDKException" from method StructureResonanceGenerator.setReactions(List<IReactionProcess> newReactionsList). And depending methods as StabilizationCharges.calculatePositive. It was producing some incoherences: org.openscience.cdk.charges.StabilizationCharges row 83: Unreachable catch block for CDKException. This exception is never thrown from the try statement body. git-svn-id: https://cdk.svn.sourceforge.net/svnroot/cdk/cdk/trunk@12339 eb4e18e3-b210-0410-a6ab-dec725e4b171 Author: miguelrojasch <miguelrojasch@eb4e18e3-b210-0410-a6ab-dec725e4b171>	egonw		15 years ago
10216	Fixed a bunch of Javadoc errors Fixed a bunch of Javadoc errors git-svn-id: https://cdk.svn.sourceforge.net/svnroot/cdk/cdk/trunk@12274 eb4e18e3-b210-0410-a6ab-dec725e4b171 Author: egonw <egonw@eb4e18e3-b210-0410-a6ab-dec725e4b171>	egonw		15 years ago
10215	Added method to IAtomTypeMatcher to perceive types for all a... Added method to IAtomTypeMatcher to perceive types for all atoms in the container; allowing some removal of redundant calculations, and the addition of calculation of molecular properties, like aromaticity, as used in the Sybyl atom type matcher git-svn-id: https://cdk.svn.sourceforge.net/svnroot/cdk/cdk/trunk@12185 eb4e18e3-b210-0410-a6ab-dec725e4b171 Author: egonw <egonw@eb4e18e3-b210-0410-a6ab-dec725e4b171>	egonw		15 years ago
10214	Updated tests: findType(IAC, IAtom) cannot detect aromaticit... Updated tests: findType(IAC, IAtom) cannot detect aromaticity; but findType(IAtomContainer) does, but not tested yet git-svn-id: https://cdk.svn.sourceforge.net/svnroot/cdk/cdk/trunk@12184 eb4e18e3-b210-0410-a6ab-dec725e4b171 Author: egonw <egonw@eb4e18e3-b210-0410-a6ab-dec725e4b171>	egonw		15 years ago

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