History: Convert a SMILES string to canonical SMILES

Note: you must log in to view specific page revisions.

Diff selection: Mark the radio buttons of the revisions to compare and hit enter or the button at the bottom.
Legend: (cur) = difference with latest revision, (prev) = difference with preceding revision, m = minor edit.

curprev 08:1408:14, 4 September 2024 SOAP Bot talk contribs m 5,500 bytes +5,164 Automated rollback. Certainty: 92.85%. Was this a mistake? Click here.) Tag: Rollback
curprev 08:1408:14, 4 September 2024 109.75.45.131 contribs 336 bytes −5,164 Replaced content with "[Cl][Pt]([Cl])([NH3])[NH3] Category:OpenBabel/Pybel Category:Canonical SMILES Category:SMILES Category:OpenEye/Python Category:RDKit/Python Category:CDK/Groovy Category:Indigo/Python Category:Indigo/C Category:Indigo/Java Category:Cactvs/Tcl Category:Cactcvs/Python Category:Cactvs/Python" Tags: Replaced Reverted Visual edit

curprev 13:4613:46, 21 June 2023 175.38.171.42 contribs 5,500 bytes +113 No edit summary Tag: Visual edit

curprev 05:0805:08, 21 December 2022 176.59.130.188 contribs 5,387 bytes −58 No edit summary Tag: Visual edit

curprev 12:4012:40, 21 September 2022 49.36.80.220 contribs 5,445 bytes −111 No edit summary Tag: Visual edit

curprev 12:1112:11, 5 July 2022 119.78.99.1 contribs 5,556 bytes −1 No edit summary Tag: Visual edit

curprev 07:0407:04, 4 April 2022 14.139.186.5 contribs 5,557 bytes +17 No edit summary Tag: Visual edit

curprev 20:3520:35, 22 February 2022 85.145.226.251 contribs 5,540 bytes +4,876 Undid vandalism
curprev 20:2520:25, 22 February 2022 156.193.183.246 contribs 664 bytes −204 No edit summary Tag: Visual edit
curprev 20:2420:24, 22 February 2022 156.193.183.246 contribs 868 bytes −4,672 No edit summary Tag: Visual edit

curprev 14:1314:13, 15 June 2021 165.225.12.174 contribs 5,540 bytes −11 No edit summary Tag: Visual edit

curprev 11:0811:08, 7 June 2021 129.122.0.121 contribs 5,551 bytes −196 →Implementation Tag: Visual edit

curprev 09:2309:23, 15 March 2021 193.95.192.1 contribs 5,747 bytes −3 →Implementation Tag: Source edit

curprev 09:5309:53, 21 January 2021 212.64.228.98 contribs 5,750 bytes +1 →Indigo/Python Tag: Source edit

curprev 05:1205:12, 25 September 2020 157.49.255.20 contribs 5,749 bytes +180 →Implementation Tag: Visual edit

curprev 11:0011:00, 13 November 2019 213.55.220.60 contribs 5,569 bytes +200 →Implementation Tag: Visual edit

curprev 11:2811:28, 29 July 2015 212.44.19.45 contribs 5,369 bytes +28 Undo revision 4460 by 162.234.244.177 (talk) Tag: rte-wysiwyg
curprev 00:2600:26, 29 July 2015 162.234.244.177 contribs 5,341 bytes −28 →OpenEye/Python Tag: sourceedit

curprev 06:3706:37, 17 March 2015 210.212.212.75 contribs 5,369 bytes −19 →Implementation Tags: Visual edit apiedit

curprev 20:4720:47, 5 October 2014 151.225.116.40 contribs 5,388 bytes −6 Undo revision 4446 by 87.179.173.22 (talk)

curprev 14:2014:20, 4 October 2014 87.179.173.22 contribs 5,394 bytes +6 →OpenBabel/Pybel: package test; import com.gga.indigo.*; import java.io.*; import java.util.*; public class Main { public static void main (String[] args) throws java.io.IOException { Indigo indigo = new Indigo(); ... Tag: Visual edit

curprev 18:3818:38, 31 July 2014 134.3.226.71 contribs 5,388 bytes −29 →Implementation Tag: Visual edit

curprev 16:2816:28, 3 October 2013 84.177.32.188 contribs 5,417 bytes +27 Adding categories
curprev 16:2516:25, 3 October 2013 84.177.32.188 contribs 5,390 bytes +259 No edit summary
curprev 16:1616:16, 3 October 2013 84.177.32.188 contribs 5,131 bytes +28 Adding categories

curprev 21:0621:06, 15 June 2012 Optimusmoose talk contribs 5,103 bytes +215 No edit summary

curprev 10:2610:26, 26 April 2012 46.194.53.230 contribs 4,888 bytes 0 Undo revision 4299 by 203.223.189.46 (talk)
curprev 10:1510:15, 26 April 2012 203.223.189.46 contribs 4,888 bytes 0 →Implementation

curprev 16:0116:01, 24 May 2011 143.239.221.174 contribs 4,888 bytes −10 Undo revision 4237 by 219.142.128.97 (talk) Removal of Spam
curprev 09:2309:23, 24 May 2011 219.142.128.97 contribs 4,898 bytes +10 →Indigo/C

curprev 14:0814:08, 11 November 2010 Wdi talk contribs 4,888 bytes +267 No edit summary

curprev 14:4214:42, 10 November 2010 Dpavlov talk contribs 4,621 bytes +50 →Indigo/Java: added aromatize() calls

curprev 15:2115:21, 8 November 2010 Dpavlov talk contribs 4,571 bytes +514 Indigo/Java example
curprev 15:0715:07, 8 November 2010 Dpavlov talk contribs 4,057 bytes +664 Indigo/C
curprev 14:5014:50, 8 November 2010 Dpavlov talk contribs 3,393 bytes −1,890 removed Indigo/C++ (which is dated), added Indigo/Python

curprev 14:1714:17, 23 May 2010 Egonw talk contribs 5,283 bytes +574 Added the CDK/Groovy solution (inserted in alphabetical order as it was before).

curprev 20:5620:56, 1 February 2010 Greglandrum talk contribs 2,496 bytes +255 No edit summary
curprev 20:5120:51, 1 February 2010 Greglandrum talk contribs 2,241 bytes +26 Adding categories

curprev 05:0905:09, 23 December 2009 Andrew Dalke talk contribs 2,215 bytes +1,367 background and implementation sections
curprev 04:4904:49, 23 December 2009 Andrew Dalke talk contribs 848 bytes +1 syntax highlighting

curprev 03:5403:54, 22 December 2009 Andrew Dalke talk contribs 847 bytes +28 →OpenEye/Python
curprev 03:5403:54, 22 December 2009 Andrew Dalke talk contribs 819 bytes +29 →OpenBabel/Pybel

curprev 19:2019:20, 21 December 2009 Baoilleach talk contribs 790 bytes +13 →OpenBabel/Pybel

History: Convert a SMILES string to canonical SMILES

4 September 2024

21 June 2023

21 December 2022

21 September 2022

5 July 2022

4 April 2022

22 February 2022

15 June 2021

7 June 2021

15 March 2021

21 January 2021

25 September 2020

13 November 2019

29 July 2015

17 March 2015

5 October 2014

4 October 2014

31 July 2014

3 October 2013

15 June 2012

26 April 2012

24 May 2011

11 November 2010

10 November 2010

8 November 2010

23 May 2010

5 February 2010

1 February 2010

23 December 2009

22 December 2009

21 December 2009