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Commits on Apr 27, 2014

• Bumping version for release.

  johnmay

  committedApr 27, 2014
  8443394

Commits on Apr 26, 2014

• Added a missing space

  

  egonw

  authored and

  johnmay

  committedApr 26, 2014
  bd6e9e3

Commits on Apr 17, 2014

• Site index page

  johnmay

  committedApr 17, 2014
  523649e

• Allow creation of staged site (without testapidocs)

  johnmay

  committedApr 17, 2014
  160f671

• Including Cyrus, Alex and Krishna as contributors.

  johnmay

  committedApr 17, 2014
  50ca27a

• Maven site reports developers as those with commit access. Other developers are listed as contributors.

  johnmay

  committedApr 17, 2014
  39bddb6

• Referenced in the doc/dict and now located there.

  johnmay

  committedApr 17, 2014
  f7b6051

• Conversion table is related to atom types, no apparent usage.

  johnmay

  committedApr 17, 2014
  cc8d2fd

• Git attribute files allowed the descriptor $Id$ to be tied to a commit. This was recently removed but may be useful again in future.

  johnmay

  committedApr 17, 2014
  8dc5d0d

• git ignored no longer needed

  johnmay

  committedApr 17, 2014
  ae2ea7c

• Moving package documentation for ChemNomParser.

  johnmay

  committedApr 17, 2014
  a3d37b4

• Element definitions are now an enum, this file has been moved to cdk-build-util.

  johnmay

  committedApr 17, 2014
  483e649

• HETATM type map for PDB reading.

  johnmay

  committedApr 17, 2014
  46fbbbb

• Unused CML test frameworks, referenced in io module.

  johnmay

  committedApr 17, 2014
  9a40d0f

• File not used, but now in correct module location.

  johnmay

  committedApr 17, 2014
  dd21e92

• Residual config files left over from ant build.

  johnmay

  committedApr 17, 2014
  9e3c5f5

Commits on Apr 7, 2014

• Shade plugin requires maven v3.0+.

  John May

  committedApr 7, 2014
  0bb1736

• Update descriptor algorithms ontology.

  

  johnmay

  authored and

  egonw

  committedApr 7, 2014
  f0df4ea

Commits on Apr 6, 2014

• Include simple javadoc tags.

  John May

  committedApr 6, 2014
  fcd9050

• Consider implicit hydrogens in natural abundance utility.

  

  johnmay

  authored and

  egonw

  committedApr 6, 2014
  9ee71fb

• Consider implicit hydrogens in exact mass utility.

  

  johnmay

  authored and

  egonw

  committedApr 6, 2014
  0e85729

• Consider implicit hydrogen counts in getNaturalExactMass.

  

  johnmay

  authored and

  egonw

  committedApr 6, 2014
  7433ac1

• Fixed bug in CircularFingerprint/biotypes (for FCFP)

  

  aclarkxyz

  authored and

  johnmay

  committedApr 6, 2014
  8f48540

• Exceptions being thrown in functional fingerprint generation.

  johnmay

  committedApr 6, 2014
  61648dc

• Unpaired electrons affect hydrogen count.

  

  johnmay

  authored and

  egonw

  committedApr 6, 2014
  36e2bcc

• Triplet = 2 unpaired electrons, not currently represented.

  

  johnmay

  authored and

  egonw

  committedApr 6, 2014
  658546d

• Remove language assertion that caused test error. The test assertions were passing and the lang assert was causing an error randomly. This class will be moved to a deprecated module shortly.

  

  johnmay

  authored and

  egonw

  committedApr 6, 2014
  df644b0

• Similarity measure was modified (d1527c6) but value was not updated.

  

  johnmay

  authored and

  egonw

  committedApr 6, 2014
  ebffa43

• Check null hydrogen count [bug:1335]

  

  johnmay

  authored and

  egonw

  committedApr 6, 2014
  536111b

• Random test order causes failure now default option is to ignore aromaticity.

  

  johnmay

  authored and

  egonw

  committedApr 6, 2014
  2f7e936

• Pattern implementation for SMARTS queries.

  

  johnmay

  authored and

  egonw

  committedApr 6, 2014
  1d51037

• Move test resources to be local to the test that requires them. These files in particularly have been reused in pcore/io so the originals have been left in place for the moment.

  

  johnmay

  authored and

  egonw

  committedApr 6, 2014
  55e30c6

• We can remove the dependence on cdk-extra and valency check by not use the MoleculeFactory. Using cdk-data (test) isn't ideal but is better than extra.

  

  johnmay

  authored and

  egonw

  committedApr 6, 2014
  17b5f5b

• Dependencies that can be safely removed from cdk-group and cdk-hash.

  

  johnmay

  authored and

  egonw

  committedApr 6, 2014
  898e3ae

• Move the hash resources files to the same package as the test that needs them.

  

  johnmay

  authored and

  egonw

  committedApr 6, 2014
  3e0b405

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