|
|
Topic |
Replies |
Views |
Last message |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Similarity Analysis query Interpreting the similarity plot By: sansun on Tue, 20 August 2024 |
0 |
67 |
Tue, 20 August 2024 12:19 By: sansun ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Create a macro to split a .dwar file into multiple .dwar files Create a macro to split a .dwar file into multiple .dwar files based on a “compound ID” field By: SM2020 on Thu, 15 August 2024 |
2 |
164 |
Sat, 17 August 2024 15:02 By: SM2020 ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
AllFragFp |
5 |
2195 |
Thu, 23 May 2024 22:48 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
running a DW macro in batch How to run a macro over multiple .dwar files to generate new .sdf files containing 3D conformers By: SM2020 on Thu, 30 November 2023 |
2 |
1683 |
Thu, 28 December 2023 13:27 By: SM2020 ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Change default structure copy option |
1 |
872 |
Tue, 19 December 2023 23:23 By: nbehrnd ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
datawarrior descriptor literature refs seeking literature on chemical descriptos in datawarrior By: Maxwell on Mon, 18 December 2023 |
1 |
1012 |
Mon, 18 December 2023 16:02 By: nbehrnd ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
peediction missing values- descriptors By: Jirzy on Thu, 23 November 2023 |
0 |
916 |
Thu, 23 November 2023 11:52 By: Jirzy ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Free Wilson Analysis |
2 |
3060 |
Mon, 20 March 2023 08:41 By: amorrison ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Displaying change in r value from a selected sample of a dataset Statistical View Options By: Jo W on Tue, 17 January 2023 |
7 |
5881 |
Tue, 21 February 2023 14:59 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Searching multiple structures in Google patents via "selected compounds" Patent searches in Datwarrior By: Jo W on Thu, 09 February 2023 |
1 |
2249 |
Tue, 21 February 2023 11:00 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Link to oracle per row By: de_maas on Fri, 17 February 2023 |
2 |
2781 |
Mon, 20 February 2023 10:28 By: de_maas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Generate 2D atom coordinates gives overlapping atoms By: mcmc on Tue, 31 January 2023 |
5 |
5028 |
Fri, 10 February 2023 23:00 By: nbehrnd ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Optional automatic protonation feature of Nitrogen in DW using EL By: Jo W on Mon, 30 January 2023 |
6 |
4736 |
Thu, 09 February 2023 22:00 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Protonation state of cmpds Any way to display if the compound is protonated or not By: shwang on Fri, 11 November 2022 |
1 |
2077 |
Fri, 11 November 2022 10:00 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Add pharmacophores into the 3D-view ? |
1 |
2025 |
Wed, 09 November 2022 18:10 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Stereochemical questions Stereochemical questions By: don on Mon, 07 November 2022 |
2 |
2802 |
Tue, 08 November 2022 16:54 By: don ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Sorting, counting and deleting different elements (e.g., Iodine) in a dataset Filtering uncommon elements from a drug like dataset in Datawarrior By: Jo W on Mon, 12 September 2022 |
4 |
4237 |
Wed, 28 September 2022 21:02 By: Paul ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Molecular Descriptors Tools (Free for non-commercial use) By: aSalem on Fri, 23 September 2022 |
1 |
2456 |
Wed, 28 September 2022 20:01 By: Paul ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Removing "NaN points" from graphs or formula to avoid "NaN" results |
2 |
3190 |
Wed, 14 September 2022 08:29 By: Charlene ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Metrics to use for UMAP analysis with SkelSpheres descriptor |
2 |
3865 |
Fri, 09 September 2022 10:23 By: Christophe ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Dealing with multiple "0% inhibition" results in HTS tests |
2 |
4028 |
Tue, 19 July 2022 09:37 By: Christophe ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
t-SNE interprettation By: sansun on Fri, 15 July 2022 |
2 |
4617 |
Tue, 19 July 2022 09:35 By: sansun ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Exporting a descriptor as a Textfile |
11 |
11747 |
Tue, 19 July 2022 09:32 By: Christophe ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Find similars using Flexophore Error By: sansun on Sat, 16 July 2022 |
2 |
3301 |
Sat, 16 July 2022 13:02 By: sansun ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Find similars all information not captured By: sansun on Mon, 21 March 2022 |
3 |
4383 |
Fri, 15 July 2022 09:34 By: sansun ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Developing plugins using SDK2 How to use queryMolFile and similarityLimit in Example2 in SDK2.0 |
2 |
3385 |
Thu, 14 July 2022 16:04 By: helloWorld22 ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
ChemAxon calculated properties How do I calc chemaxon properties By: drc007 on Fri, 25 July 2014 |
12 |
53658 |
Thu, 30 June 2022 13:17 By: Christophe ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Assessing A Machine Learning Method's Predictivity |
2 |
3922 |
Fri, 22 April 2022 14:20 By: Christophe ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
retrosyntheis tools |
18 |
21390 |
Thu, 24 March 2022 08:57 By: nbehrnd ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Importing compounds with assay data from Pubchem into Datawarrior PubChem - importing to Datawarrior By: Jo W on Fri, 23 July 2021 |
6 |
10621 |
Thu, 10 February 2022 11:07 By: YTWu ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
LE, LLE & LELP |
0 |
2454 |
Mon, 07 February 2022 13:51 By: Christophe ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
3-D structures vs descriptors |
1 |
2989 |
Tue, 11 January 2022 17:00 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
![icon5.gif](/forum/images/message_icons/icon5.gif) |
Integration with KNIME or Python Can we add customized cheminformatics toolkits to DataWarrior? By: cfang on Thu, 04 November 2021 |
1 |
3831 |
Sat, 13 November 2021 04:23 By: yymomo ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
sp3 count By: mvamos on Tue, 10 August 2021 |
3 |
7491 |
Fri, 20 August 2021 12:05 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Mean value in category function By: chemtv on Wed, 21 July 2021 |
0 |
2532 |
Wed, 21 July 2021 20:06 By: chemtv ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
mean from 'n' in pKaInWater.dwar By: peter on Fri, 21 May 2021 |
2 |
5641 |
Tue, 25 May 2021 13:27 By: peter ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
cumlativeSumInCategory By: chemtv on Wed, 19 May 2021 |
2 |
4976 |
Fri, 21 May 2021 14:18 By: chemtv ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Count # scaffolds by plate ID By: chemtv on Mon, 03 May 2021 |
8 |
12868 |
Fri, 07 May 2021 20:11 By: chemtv ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Visualising SMILES string |
4 |
8932 |
Fri, 26 March 2021 09:31 By: amorrison ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
![The read & unread messages are only tracked for registered users](/forum/theme/myThemeWithHFCSS/images/read.png) |
|
Drug Likeness vs Drug Score |
5 |
11391 |
Tue, 09 February 2021 16:26 By: ELFritzen ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |