Revision: 21686
http://sourceforge.net/p/jmol/code/21686
Author: hansonr
Date: 2017-07-29 14:10:42 + (Sat, 29 Jul 2017)
Log Message:
---
NBO development branch for Yuke Liang, UW Madison
Added Paths:
---
branches/nbo-yl/
branches/nbo-yl/Jmol/
This was
Revision: 21685
http://sourceforge.net/p/jmol/code/21685
Author: hansonr
Date: 2017-07-29 14:06:23 + (Sat, 29 Jul 2017)
Log Message:
---
Removed Paths:
-
branches/yuke_liang/
This was sent by the SourceForge.net collaborative development platform, the
Revision: 21684
http://sourceforge.net/p/jmol/code/21684
Author: hansonr
Date: 2017-07-29 14:03:21 + (Sat, 29 Jul 2017)
Log Message:
---
NBO6 development summer 2017
Added Paths:
---
branches/yuke_liang/
branches/yuke_liang/Jmol/
This was sent by the
Revision: 21683
http://sourceforge.net/p/jmol/code/21683
Author: hansonr
Date: 2017-07-29 14:01:45 + (Sat, 29 Jul 2017)
Log Message:
---
Removed Paths:
-
branches/yuke_liang/
This was sent by the SourceForge.net collaborative development platform, the
Revision: 21682
http://sourceforge.net/p/jmol/code/21682
Author: hansonr
Date: 2017-07-29 14:00:00 + (Sat, 29 Jul 2017)
Log Message:
---
NBO6 development - 2017
Added Paths:
---
branches/yuke_liang/
This was sent by the SourceForge.net collaborative
Revision: 21681
http://sourceforge.net/p/jmol/code/21681
Author: hansonr
Date: 2017-07-27 20:51:53 + (Thu, 27 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.4"
bug fix: SpartanSMOL reader for iSpartan files does not read charges or
vibrational
Revision: 21680
http://sourceforge.net/p/jmol/code/21680
Author: hansonr
Date: 2017-07-27 13:42:02 + (Thu, 27 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.4"
bug fix: SpartanSMOL reader for iSpartan files does not read charges or
vibrational
Revision: 21679
http://sourceforge.net/p/jmol/code/21679
Author: hansonr
Date: 2017-07-27 13:15:02 + (Thu, 27 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.4"
bug fix: SpartanSMOL reader for iSpartan files does not read charges or
vibrational
Revision: 21678
http://sourceforge.net/p/jmol/code/21678
Author: hansonr
Date: 2017-07-26 01:53:43 + (Wed, 26 Jul 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
trunk/Jmol/src/org/jmol/viewer
Revision: 21677
http://sourceforge.net/p/jmol/code/21677
Author: hansonr
Date: 2017-07-24 02:43:49 + (Mon, 24 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.4"
bug fix: CIPChirality new Rule 6 covers all special spiro cases and C3-symmetry
bug f
Revision: 21676
http://sourceforge.net/p/jmol/code/21676
Author: hansonr
Date: 2017-07-23 20:07:50 + (Sun, 23 Jul 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol/symmetry
Revision: 21675
http://sourceforge.net/p/jmol/code/21675
Author: hansonr
Date: 2017-07-23 20:07:02 + (Sun, 23 Jul 2017)
Log Message:
---
adds Rule 6
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
trunk/Jmol/src/org/jmol/viewer
Revision: 21674
http://sourceforge.net/p/jmol/code/21674
Author: hansonr
Date: 2017-07-21 22:33:07 + (Fri, 21 Jul 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol/symmetry
Revision: 21673
http://sourceforge.net/p/jmol/code/21673
Author: hansonr
Date: 2017-07-21 22:32:00 + (Fri, 21 Jul 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol/symmetry
Revision: 21672
http://sourceforge.net/p/jmol/code/21672
Author: hansonr
Date: 2017-07-21 22:31:33 + (Fri, 21 Jul 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol/symmetry
Revision: 21671
http://sourceforge.net/p/jmol/code/21671
Author: hansonr
Date: 2017-07-21 22:26:20 + (Fri, 21 Jul 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol/symmetry
Revision: 21670
http://sourceforge.net/p/jmol/code/21670
Author: hansonr
Date: 2017-07-21 22:22:08 + (Fri, 21 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.4"
bug fix: CIPChirality covers all special spiro cases and C3-symmetry
Modi
Revision: 21668
http://sourceforge.net/p/jmol/code/21668
Author: hansonr
Date: 2017-07-20 14:36:31 + (Thu, 20 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.3" // 2017.07.20
bug fix: ROTATE should not stop spin if it does not initiate a sp
Revision: 21667
http://sourceforge.net/p/jmol/code/21667
Author: hansonr
Date: 2017-07-20 14:06:47 + (Thu, 20 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.3" // 2017.07.20
bug fix: ROTATE should not stop spin if it does not initiate a sp
Revision: 21666
http://sourceforge.net/p/jmol/code/21666
Author: hansonr
Date: 2017-07-20 13:40:04 + (Thu, 20 Jul 2017)
Log Message:
---
CIP Rule 2 fix
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org
Revision: 21664
http://sourceforge.net/p/jmol/code/21664
Author: hansonr
Date: 2017-07-20 11:24:34 + (Thu, 20 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.3" // 2017.07.20
bug fix: CIPChirality tests for CIP1966#31,#32 douple spirans and C3 compoun
Revision: 21663
http://sourceforge.net/p/jmol/code/21663
Author: hansonr
Date: 2017-07-20 04:58:30 + (Thu, 20 Jul 2017)
Log Message:
---
missing apache GZip tools in Jmol.jar and JSmol
Modified Paths:
--
trunk/Jmol/build.xml
Modified: trunk/Jmol
Revision: 21661
http://sourceforge.net/p/jmol/code/21661
Author: hansonr
Date: 2017-07-14 12:23:05 + (Fri, 14 Jul 2017)
Log Message:
---
20% speed improvement
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol
Revision: 21660
http://sourceforge.net/p/jmol/code/21660
Author: hansonr
Date: 2017-07-14 00:01:41 + (Fri, 14 Jul 2017)
Log Message:
---
casting issue with _M.molData
Modified Paths:
--
trunk/Jmol/src/org/jmol/script/SV.java
Modified: trunk/Jmol/src
Revision: 21659
http://sourceforge.net/p/jmol/code/21659
Author: hansonr
Date: 2017-07-14 00:01:09 + (Fri, 14 Jul 2017)
Log Message:
---
better spiro testing
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src
Revision: 21658
http://sourceforge.net/p/jmol/code/21658
Author: hansonr
Date: 2017-07-10 00:51:36 + (Mon, 10 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.2" // 2017.07.09
bug fix: CIPChirality adding presort for Rules 4a and 4c (test12.mol; 828
l
Revision: 21657
http://sourceforge.net/p/jmol/code/21657
Author: hansonr
Date: 2017-07-08 16:34:52 + (Sat, 08 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.2" // 2017.07.08
bug fix: CIPChirality adding presort for Rules 4a and 4c (test12.mol; 828
l
Revision: 21656
http://sourceforge.net/p/jmol/code/21656
Author: hansonr
Date: 2017-07-07 14:47:49 + (Fri, 07 Jul 2017)
Log Message:
---
* 7/7/17 Jmol 14.20.1 minor coding efficiencies (833 lines)
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry
Revision: 21655
http://sourceforge.net/p/jmol/code/21655
Author: hansonr
Date: 2017-07-07 14:36:40 + (Fri, 07 Jul 2017)
Log Message:
---
minor logic simplification 836 lines
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified
Revision: 21654
http://sourceforge.net/p/jmol/code/21654
Author: hansonr
Date: 2017-07-07 13:45:55 + (Fri, 07 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.2"
bug fix: write SDF and write MOL do not set atom parity field
bug fix: JavaScript JSmol
Revision: 21653
http://sourceforge.net/p/jmol/code/21653
Author: hansonr
Date: 2017-07-06 12:38:51 + (Thu, 06 Jul 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol/symmetry
Revision: 21652
http://sourceforge.net/p/jmol/code/21652
Author: hansonr
Date: 2017-07-06 12:37:34 + (Thu, 06 Jul 2017)
Log Message:
---
* 7/6/17 Jmol 14.20.1 major rewrite to correct and simplify logic; full
validation
* for 433 structures (many duplicates) in
Revision: 21651
http://sourceforge.net/p/jmol/code/21651
Author: hansonr
Date: 2017-07-06 07:19:40 + (Thu, 06 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.1"
new feature: BZ2 compressed file reader
-- uses org.apache.tools.bzip2.CBZip2InputStrea
Revision: 21650
http://sourceforge.net/p/jmol/code/21650
Author: hansonr
Date: 2017-07-06 00:13:14 + (Thu, 06 Jul 2017)
Log Message:
---
* 7/4/17 Jmol 14.20.1 major rewrite to correct and simplify logic; full
validation
* for 433 structures (many duplicates) in
Revision: 21649
http://sourceforge.net/p/jmol/code/21649
Author: hansonr
Date: 2017-07-05 17:43:33 + (Wed, 05 Jul 2017)
Log Message:
---
840 line CIPChirality rewrite - streamlined logic
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry
Revision: 21648
http://sourceforge.net/p/jmol/code/21648
Author: hansonr
Date: 2017-07-05 02:10:59 + (Wed, 05 Jul 2017)
Log Message:
---
logic clean-up 908 lines
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol
Revision: 21647
http://sourceforge.net/p/jmol/code/21647
Author: hansonr
Date: 2017-07-03 15:12:15 + (Mon, 03 Jul 2017)
Log Message:
---
* 7/3/17 Jmol 14.20.1 major rewrite to correct and simplify logic; full
validation
* for 433 structures (many duplicates) in
Revision: 21646
http://sourceforge.net/p/jmol/code/21646
Author: hansonr
Date: 2017-07-03 13:12:40 + (Mon, 03 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.1"
new feature: BZ2 compressed file reader
-- uses org.apache.tools.bzip2.CBZip2InputStrea
Revision: 21645
http://sourceforge.net/p/jmol/code/21645
Author: hansonr
Date: 2017-06-28 22:45:07 + (Wed, 28 Jun 2017)
Log Message:
---
CIP rewrite for 4b/5
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src
Revision: 21644
http://sourceforge.net/p/jmol/code/21644
Author: hansonr
Date: 2017-06-28 19:02:01 + (Wed, 28 Jun 2017)
Log Message:
---
CIP rewrite for 4b/5
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src
Revision: 21643
http://sourceforge.net/p/jmol/code/21643
Author: hansonr
Date: 2017-06-27 07:36:29 + (Tue, 27 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.1"
new feature: BZ2 compressed file reader
-- uses org.apache.tools.bzip2.CBZip2InputStrea
Revision: 21642
http://sourceforge.net/p/jmol/code/21642
Author: hansonr
Date: 2017-06-27 04:28:53 + (Tue, 27 Jun 2017)
Log Message:
---
CIP Rule 4b fix; not generating chiral auxiliaries correctly (not sorting
through Rule 5).
Still an issue with Mata sequences, I
Revision: 21641
http://sourceforge.net/p/jmol/code/21641
Author: hansonr
Date: 2017-06-25 23:19:27 + (Sun, 25 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.19.2"
bug fix: SMILES generator can show wrong @/@@ or stereochemical type for some
allenes and
Revision: 21640
http://sourceforge.net/p/jmol/code/21640
Author: hansonr
Date: 2017-06-25 20:37:45 + (Sun, 25 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.19.1"
bug fix: CIPChirality: minor fixes for Rule 4b and 5 for BH64_012-015; better
atropisomer
Revision: 21639
http://sourceforge.net/p/jmol/code/21639
Author: hansonr
Date: 2017-06-22 16:44:35 + (Thu, 22 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.19.1"
bug fix: CENTERAT ABSOLUTE broken (since forever?)
bug fix: SPIN quaternion {0 0 -1 0} st
Revision: 21638
http://sourceforge.net/p/jmol/code/21638
Author: hansonr
Date: 2017-06-21 16:01:30 + (Wed, 21 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.19.1"
bug fix: scirpt array context [3 -0] becomes [3], as in [3 - 0]
new feature: WRITE "
Revision: 21637
http://sourceforge.net/p/jmol/code/21637
Author: hansonr
Date: 2017-06-20 04:06:22 + (Tue, 20 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.19.1"
new feature: WRITE "SDF" implements atom value V nnn ... information
-- require
Revision: 21636
http://sourceforge.net/p/jmol/code/21636
Author: hansonr
Date: 2017-06-17 12:04:50 + (Sat, 17 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.19.1"
new feature: WRITE "SDF" implements atom value V nnn ... information
-- require
Revision: 21635
http://sourceforge.net/p/jmol/code/21635
Author: hansonr
Date: 2017-06-14 18:41:46 + (Wed, 14 Jun 2017)
Log Message:
---
John Sharley branch -- NBO6Pro
Added Paths:
---
branches/jns2017/
branches/jns2017/Jmol/
This was sent by the
Revision: 21634
http://sourceforge.net/p/jmol/code/21634
Author: hansonr
Date: 2017-06-12 05:33:38 + (Mon, 12 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.18.2"
bug fix: CIP gives wrong alkene root distance for cyclopropene
Modi
Revision: 21633
http://sourceforge.net/p/jmol/code/21633
Author: hansonr
Date: 2017-06-08 12:51:21 + (Thu, 08 Jun 2017)
Log Message:
---
CIP: 6/8/2017 Jmol 14.18.2 removed unnecessary presort for Rule 1b
Modified Paths:
--
trunk/Jmol/src/org/jmol
Revision: 21632
http://sourceforge.net/p/jmol/code/21632
Author: hansonr
Date: 2017-06-07 03:02:12 + (Wed, 07 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.18.1" // 2017.06.06
bug fix: CIP misses Rule 4b cases where a branching atom has R or S chirality
Revision: 21631
http://sourceforge.net/p/jmol/code/21631
Author: hansonr
Date: 2017-06-05 03:54:30 + (Mon, 05 Jun 2017)
Log Message:
---
comments
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol
Revision: 21629
http://sourceforge.net/p/jmol/code/21629
Author: hansonr
Date: 2017-06-05 03:25:50 + (Mon, 05 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.18.1"
bug fix: WRITE MOL should not generate > because it is
not SDF format
bug fix: WRI
Revision: 21628
http://sourceforge.net/p/jmol/code/21628
Author: hansonr
Date: 2017-06-04 02:57:04 + (Sun, 04 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.17.2"
bug fix: WRITE FILE not working when file has been cached.
bug fix: array.find("regex..
Revision: 21627
http://sourceforge.net/p/jmol/code/21627
Author: hansonr
Date: 2017-05-31 03:16:55 + (Wed, 31 May 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol-datafiles/cip/checkCIP.spt
Modified: trunk/Jmol-datafiles/cip/checkCIP.spt
Revision: 21625
http://sourceforge.net/p/jmol/code/21625
Author: hansonr
Date: 2017-05-30 02:30:21 + (Tue, 30 May 2017)
Log Message:
---
storage of frame title into first line of MOL files in WRITE xxx.mol
comments
fix for up/down bond indicator rendered as many lines
Revision: 21624
http://sourceforge.net/p/jmol/code/21624
Author: hansonr
Date: 2017-05-29 17:13:02 + (Mon, 29 May 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol-datafiles/cip/bytype/more.txt
trunk/Jmol-datafiles/cip/checkCIP.spt
Added Paths
Revision: 21622
http://sourceforge.net/p/jmol/code/21622
Author: hansonr
Date: 2017-05-29 16:43:55 + (Mon, 29 May 2017)
Log Message:
---
Removed Paths:
-
trunk/Jmol-datafiles/cip/1b/
trunk/Jmol-datafiles/cip/4b/
trunk/Jmol-datafiles/cip/4b.txt
Revision: 21621
http://sourceforge.net/p/jmol/code/21621
Author: hansonr
Date: 2017-05-27 20:35:21 + (Sat, 27 May 2017)
Log Message:
---
comment removal
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org
Revision: 21620
http://sourceforge.net/p/jmol/code/21620
Author: hansonr
Date: 2017-05-27 20:31:36 + (Sat, 27 May 2017)
Log Message:
---
Jmol.___JmolVersion="14.17.2"
code: CIPChirality.java fully interfaced using SimpleNode and SimpleEdge
Modi
Revision: 21619
http://sourceforge.net/p/jmol/code/21619
Author: hansonr
Date: 2017-05-27 17:45:55 + (Sat, 27 May 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol/symmetry
Revision: 21618
http://sourceforge.net/p/jmol/code/21618
Author: hansonr
Date: 2017-05-27 17:44:58 + (Sat, 27 May 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol/symmetry
Revision: 21617
http://sourceforge.net/p/jmol/code/21617
Author: hansonr
Date: 2017-05-27 16:35:09 + (Sat, 27 May 2017)
Log Message:
---
Jmol.___JmolVersion="14.17.1" // 2017.05.27
new feature: atom property x.cipRule
-- CIP sequence rule deciding t
Revision: 21616
http://sourceforge.net/p/jmol/code/21616
Author: hansonr
Date: 2017-05-27 16:06:21 + (Sat, 27 May 2017)
Log Message:
---
Jmol.___JmolVersion="14.17.1" // 2017.05.27
new feature: atom property x.cipRule
-- CIP sequence rule deciding t
Revision: 21614
http://sourceforge.net/p/jmol/code/21614
Author: hansonr
Date: 2017-05-27 15:59:51 + (Sat, 27 May 2017)
Log Message:
---
Jmol.___JmolVersion="14.17.1" // 2017.05.27
new feature: atom property x.cipRule
-- CIP sequence rule deciding t
Revision: 21612
http://sourceforge.net/p/jmol/code/21612
Author: hansonr
Date: 2017-05-25 22:52:25 + (Thu, 25 May 2017)
Log Message:
---
removing unnecessary bond chirality business
Modified Paths:
--
trunk/Jmol/src/org/jmol/modelset/Bond.java
trunk
Revision: 21611
http://sourceforge.net/p/jmol/code/21611
Author: hansonr
Date: 2017-05-25 20:28:58 + (Thu, 25 May 2017)
Log Message:
---
Jmol.___JmolVersion="14.17.1"
new feature: atom property x.cipRule
-- CIP sequence rule deciding this center
-- one
Revision: 21610
http://sourceforge.net/p/jmol/code/21610
Author: hansonr
Date: 2017-05-22 10:59:10 + (Mon, 22 May 2017)
Log Message:
---
Jmol.___JmolVersion="14.17.1"
new feature: atom property x.ciprule
-- CIP sequence rule deciding this center.
-- one
Revision: 21609
http://sourceforge.net/p/jmol/code/21609
Author: hansonr
Date: 2017-05-19 17:09:25 + (Fri, 19 May 2017)
Log Message:
---
Jmol.___JmolVersion="14.16.1" // 2017.05.19
new feature: load =chebi/nnchEBI 2D molecule load, with minimal
Revision: 21608
http://sourceforge.net/p/jmol/code/21608
Author: hansonr
Date: 2017-05-18 04:50:52 + (Thu, 18 May 2017)
Log Message:
---
Jmol.___JmolVersion="14.15.5"
bug fix: CML reader does not read 2D wedge/hash information
bug fix: CIP fix for miss
Revision: 21607
http://sourceforge.net/p/jmol/code/21607
Author: hansonr
Date: 2017-05-17 22:09:46 + (Wed, 17 May 2017)
Log Message:
---
CIP adds helicene chirality (AY-236.32, AY-236.33); validated using CCDC
HEXHEL02 HEXHEL03 HEXHEL04 ODAGOS ODAHAF
slightly simpler
Revision: 21606
http://sourceforge.net/p/jmol/code/21606
Author: hansonr
Date: 2017-05-17 19:44:40 + (Wed, 17 May 2017)
Log Message:
---
CIP adds helicene chirality (AY-236.32, AY-236.33); validated using CCDC
HEXHEL02 HEXHEL03 HEXHEL04 ODAGOS ODAHAF
slightly simpler
Revision: 21605
http://sourceforge.net/p/jmol/code/21605
Author: hansonr
Date: 2017-05-17 16:21:25 + (Wed, 17 May 2017)
Log Message:
---
CIP adds helicene chirality (AY-236.32, AY-236.33); validated using CCDC
HEXHEL02 HEXHEL03 HEXHEL04 ODAGOS ODAHAF
slightly simpler
Revision: 21604
http://sourceforge.net/p/jmol/code/21604
Author: hansonr
Date: 2017-05-17 14:10:57 + (Wed, 17 May 2017)
Log Message:
---
CIP adds helicene chirality (AY-236.32, AY-236.33); validated using CCDC
HEXHEL02 HEXHEL03 HEXHEL04 ODAGOS ODAHAF
Modified Paths
Revision: 21603
http://sourceforge.net/p/jmol/code/21603
Author: hansonr
Date: 2017-05-15 03:07:29 + (Mon, 15 May 2017)
Log Message:
---
CIP 5/14/16 Jmol 14.15.5. trimmed up and documented; no need for lone pairs 948
lines
Modified Paths:
--
trunk/Jmol
Revision: 21602
http://sourceforge.net/p/jmol/code/21602
Author: hansonr
Date: 2017-05-15 03:07:01 + (Mon, 15 May 2017)
Log Message:
---
5/14/16 Jmol 14.15.5. trimmed up and documented; no need for lone pairs; 948
lines
Modified Paths:
--
trunk/Jmol
Revision: 21601
http://sourceforge.net/p/jmol/code/21601
Author: hansonr
Date: 2017-05-14 19:04:52 + (Sun, 14 May 2017)
Log Message:
---
Jmol.___JmolVersion="14.15.5"
code: CIP: additional simplification;
code: CIP status: implementation complete,
Revision: 21600
http://sourceforge.net/p/jmol/code/21600
Author: hansonr
Date: 2017-05-14 18:49:17 + (Sun, 14 May 2017)
Log Message:
---
Jmol.___JmolVersion="14.15.4" // 2017-05-13
bug fix: INVERTSELECTED ATOM not documented; functionality of INVERTSTEREO
Revision: 21599
http://sourceforge.net/p/jmol/code/21599
Author: hansonr
Date: 2017-05-14 18:09:04 + (Sun, 14 May 2017)
Log Message:
---
CIP trimmed up and documented; 956 lines
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Revision: 21598
http://sourceforge.net/p/jmol/code/21598
Author: hansonr
Date: 2017-05-14 17:43:26 + (Sun, 14 May 2017)
Log Message:
---
CIP trimmed up and documented; 956 lines
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Revision: 21597
http://sourceforge.net/p/jmol/code/21597
Author: hansonr
Date: 2017-05-14 12:06:00 + (Sun, 14 May 2017)
Log Message:
---
CIP trimmed up and documented; 955 lines
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Revision: 21596
http://sourceforge.net/p/jmol/code/21596
Author: hansonr
Date: 2017-05-14 12:01:39 + (Sun, 14 May 2017)
Log Message:
---
final CIP clean-up and documentation; 958 lines
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry
Revision: 21595
http://sourceforge.net/p/jmol/code/21595
Author: hansonr
Date: 2017-05-14 11:59:57 + (Sun, 14 May 2017)
Log Message:
---
final CIP clean-up and documentation; 958 lines
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry
Revision: 21594
http://sourceforge.net/p/jmol/code/21594
Author: hansonr
Date: 2017-05-14 04:16:16 + (Sun, 14 May 2017)
Log Message:
---
CIP - comments
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org
Revision: 21593
http://sourceforge.net/p/jmol/code/21593
Author: hansonr
Date: 2017-05-13 23:47:06 + (Sat, 13 May 2017)
Log Message:
---
CIP more efficiencies; 966 lines
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified
Revision: 21592
http://sourceforge.net/p/jmol/code/21592
Author: hansonr
Date: 2017-05-13 21:55:33 + (Sat, 13 May 2017)
Log Message:
---
Jmol.___JmolVersion="14.15.4" // 2017-05-13
bug fix: INVERTSELECTED ATOM not documented; functionality of INVERTSTEREO
Revision: 21590
http://sourceforge.net/p/jmol/code/21590
Author: hansonr
Date: 2017-05-11 14:53:18 + (Thu, 11 May 2017)
Log Message:
---
CIP update including AY-236.171 (adds M/P and secCis/secTrans in Rule 4b) 1018
lines
Modified Paths:
--
trunk/Jmol
Revision: 21589
http://sourceforge.net/p/jmol/code/21589
Author: hansonr
Date: 2017-05-09 21:41:02 + (Tue, 09 May 2017)
Log Message:
---
CIP JM3 fix
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org
Revision: 21588
http://sourceforge.net/p/jmol/code/21588
Author: hansonr
Date: 2017-05-09 20:03:13 + (Tue, 09 May 2017)
Log Message:
---
Jmol.___JmolVersion="14.15.4"
bug fix: CIP Rule 1b modification to ensure aromatic rings do not result in
false positi
Revision: 21587
http://sourceforge.net/p/jmol/code/21587
Author: hansonr
Date: 2017-05-08 20:59:30 + (Mon, 08 May 2017)
Log Message:
---
Jmol.___JmolVersion="14.15.3" // 2017-05-08
bug fix: SMARTS search for atropisomeric bond that is in an alicyclic ring
f
Revision: 21586
http://sourceforge.net/p/jmol/code/21586
Author: hansonr
Date: 2017-05-08 20:55:27 + (Mon, 08 May 2017)
Log Message:
---
Jmol.___JmolVersion="14.15.3"
bug fix: SMARTS search for atropisomeric bond that is in an alicyclic ring
fails (Fr
Revision: 21585
http://sourceforge.net/p/jmol/code/21585
Author: hansonr
Date: 2017-05-07 00:37:48 + (Sun, 07 May 2017)
Log Message:
---
Jmol.___JmolVersion="14.15.3"
bug fix: use of the less preferred name of Jmol token that has two optional
forms
Revision: 21584
http://sourceforge.net/p/jmol/code/21584
Author: hansonr
Date: 2017-05-07 00:35:31 + (Sun, 07 May 2017)
Log Message:
---
Jmol.___JmolVersion="14.15.3"
bug fix: use of the less preferred name of Jmol token that has two optional
forms
Revision: 21583
http://sourceforge.net/p/jmol/code/21583
Author: hansonr
Date: 2017-05-06 21:50:42 + (Sat, 06 May 2017)
Log Message:
---
CIP one structure of 230 not validating -- 889 lines
Modified Paths:
--
trunk/Jmol/src/org/jmol/adapter/readers
Revision: 21582
http://sourceforge.net/p/jmol/code/21582
Author: hansonr
Date: 2017-05-05 23:23:47 + (Fri, 05 May 2017)
Log Message:
---
CIP Chirality fix for all but three structures in AY-236
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry
Revision: 21581
http://sourceforge.net/p/jmol/code/21581
Author: hansonr
Date: 2017-05-01 03:39:15 + (Mon, 01 May 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol/symmetry
Revision: 21580
http://sourceforge.net/p/jmol/code/21580
Author: hansonr
Date: 2017-04-30 20:40:31 + (Sun, 30 Apr 2017)
Log Message:
---
Jmol.___JmolVersion="14.15.3"
bug fix: set cartoonRibose misses the C1'-O4' and O3'-P(+1) edges
bug fix
Revision: 21579
http://sourceforge.net/p/jmol/code/21579
Author: hansonr
Date: 2017-04-30 02:04:08 + (Sun, 30 Apr 2017)
Log Message:
---
oops! Sorry, John!
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src
Revision: 21578
http://sourceforge.net/p/jmol/code/21578
Author: hansonr
Date: 2017-04-29 23:15:49 + (Sat, 29 Apr 2017)
Log Message:
---
Jmol.___JmolVersion="14.15.3"
bug fix: CIP chirality may not show M/P for atropisomeric atoms
test: load "$2,2&#
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