Chemistry Toolkit Rosetta Wiki

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3 October 2013

12 May 2013

  • curprev 07:4607:46, 12 May 2013 Egonw talk contribs 15,781 bytes +24 Adding categories

11 May 2013

  • curprev 12:3412:34, 11 May 2013 Egonw talk contribs 15,757 bytes +1,439 Added a CDK/Groovy solution.

15 June 2012

28 April 2012

  • curprev 08:1108:11, 28 April 2012 46.194.53.230 contribs 13,549 bytes −434 Undo revision 4303 by 8.29.96.4 (talk)
  • curprev 01:1601:16, 28 April 2012 8.29.96.4 contribs 13,983 bytes +434 Speaking as Angela's mastermind panterr, we have vented to each other all of what Angela shares in this blogpst! She and I go back and forth as to whether or not to continue to take clients and I still do freelance work whenever I can fit it in. My

20 March 2012

27 July 2011

22 February 2011

5 December 2010

  • curprev 14:5114:51, 5 December 2010 80.108.112.23 contribs 9,802 bytes −830 removed the RDKit code which was in here

11 November 2010

  • curprev 15:2015:20, 11 November 2010 Wdi talk contribs 10,632 bytes +695 molfile

27 May 2010

2 March 2010

1 March 2010

  • curprev 07:4607:46, 1 March 2010 Newacct talk contribs m 6,686 bytes −78 No edit summary

26 December 2009

  • curprev 21:1221:12, 26 December 2009 Baoilleach talk contribs 6,764 bytes −96 Removing HTML entities in source

23 December 2009

  • curprev 06:4606:46, 23 December 2009 Andrew Dalke talk contribs m 6,860 bytes 0 moved Add SMILES tag to SD file records to Working with SD tag data: changed to calculate Rule of 5. Wanted to show how to get data fields or test that they exist, and computing the SMILES wasn't so important (done elsewhere).
  • curprev 06:4506:45, 23 December 2009 Andrew Dalke talk contribs 6,860 bytes +4,719 now it's a Lipinski Rule-of-5 calculator; wanted to get and set SD data fields.
  • curprev 05:1005:10, 23 December 2009 Andrew Dalke talk contribs 2,141 bytes +40 syntax highlighting

22 December 2009

21 December 2009

20 December 2009

19 December 2009