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  Similarity Analysis query
Interpreting the similarity plot
By: sansun on Tue, 20 August 2024
1 441 Thu, 29 August 2024 20:37
By: thomas
  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
2 625 Sat, 17 August 2024 15:02
By: SM2020
  AllFragFp
By: Christophe on Fri, 12 April 2024
5 2801 Thu, 23 May 2024 22:48
By: thomas
  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 2002 Thu, 28 December 2023 13:27
By: SM2020
  Change default structure copy option
By: helloWorld22 on Tue, 19 December 2023
1 1086 Tue, 19 December 2023 23:23
By: nbehrnd
  datawarrior descriptor literature refs
seeking literature on chemical descriptos in datawarrior
By: Maxwell on Mon, 18 December 2023
1 1228 Mon, 18 December 2023 16:02
By: nbehrnd
  peediction missing values- descriptors
By: Jirzy on Thu, 23 November 2023
0 1056 Thu, 23 November 2023 11:52
By: Jirzy
  Free Wilson Analysis
By: amorrison on Fri, 17 March 2023
2 3451 Mon, 20 March 2023 08:41
By: amorrison
  Displaying change in r value from a selected sample of a dataset
Statistical View Options
By: Jo W on Tue, 17 January 2023
7 6609 Tue, 21 February 2023 14:59
By: thomas
  Searching multiple structures in Google patents via "selected compounds"
Patent searches in Datwarrior
By: Jo W on Thu, 09 February 2023
1 2492 Tue, 21 February 2023 11:00
By: thomas
  Link to oracle per row
By: de_maas on Fri, 17 February 2023
2 3070 Mon, 20 February 2023 10:28
By: de_maas
  Generate 2D atom coordinates gives overlapping atoms
By: mcmc on Tue, 31 January 2023
5 5766 Fri, 10 February 2023 23:00
By: nbehrnd
  Optional automatic protonation feature of Nitrogen in DW using EL
By: Jo W on Mon, 30 January 2023
6 5456 Thu, 09 February 2023 22:00
By: thomas
  Protonation state of cmpds
Any way to display if the compound is protonated or not
By: shwang on Fri, 11 November 2022
1 2289 Fri, 11 November 2022 10:00
By: thomas
  Add pharmacophores into the 3D-view ?
By: Christophe on Tue, 25 October 2022
1 2218 Wed, 09 November 2022 18:10
By: thomas
  Stereochemical questions
Stereochemical questions
By: don on Mon, 07 November 2022
2 3139 Tue, 08 November 2022 16:54
By: don
  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 4715 Wed, 28 September 2022 21:02
By: Paul
  Molecular Descriptors Tools (Free for non-commercial use)
By: aSalem on Fri, 23 September 2022
1 2748 Wed, 28 September 2022 20:01
By: Paul
  Removing "NaN points" from graphs or formula to avoid "NaN" results
By: Charlene on Mon, 12 September 2022
2 3523 Wed, 14 September 2022 08:29
By: Charlene
  Metrics to use for UMAP analysis with SkelSpheres descriptor
By: Christophe on Thu, 08 September 2022
2 4350 Fri, 09 September 2022 10:23
By: Christophe
  Dealing with multiple "0% inhibition" results in HTS tests
By: Christophe on Thu, 28 April 2022
2 4359 Tue, 19 July 2022 09:37
By: Christophe
  t-SNE
interprettation
By: sansun on Fri, 15 July 2022
2 5033 Tue, 19 July 2022 09:35
By: sansun
  Exporting a descriptor as a Textfile
By: Christophe on Mon, 09 May 2022
11 12842 Tue, 19 July 2022 09:32
By: Christophe
  Find similars using Flexophore
Error
By: sansun on Sat, 16 July 2022
2 3613 Sat, 16 July 2022 13:02
By: sansun
  Find similars
all information not captured
By: sansun on Mon, 21 March 2022
3 4711 Fri, 15 July 2022 09:34
By: sansun
  Developing plugins using SDK2
How to use queryMolFile and similarityLimit in Example2 in SDK2.0
By: helloWorld22 on Wed, 13 July 2022
2 3690 Thu, 14 July 2022 16:04
By: helloWorld22
  ChemAxon calculated properties
How do I calc chemaxon properties
By: drc007 on Fri, 25 July 2014
12 54982 Thu, 30 June 2022 13:17
By: Christophe
  Assessing A Machine Learning Method's Predictivity
By: Christophe on Tue, 01 March 2022
2 4257 Fri, 22 April 2022 14:20
By: Christophe
  retrosyntheis tools
By: scottwabc01 on Wed, 22 September 2021
18 23069 Thu, 24 March 2022 08:57
By: nbehrnd
  Importing compounds with assay data from Pubchem into Datawarrior
PubChem - importing to Datawarrior
By: Jo W on Fri, 23 July 2021
6 11436 Thu, 10 February 2022 11:07
By: YTWu
  LE, LLE & LELP
By: Christophe on Mon, 07 February 2022
0 2637 Mon, 07 February 2022 13:51
By: Christophe
  3-D structures vs descriptors
By: Christophe on Tue, 04 January 2022
1 3204 Tue, 11 January 2022 17:00
By: thomas
icon5.gif Integration with KNIME or Python
Can we add customized cheminformatics toolkits to DataWarrior?
By: cfang on Thu, 04 November 2021
1 4070 Sat, 13 November 2021 04:23
By: yymomo
  sp3 count
By: mvamos on Tue, 10 August 2021
3 7973 Fri, 20 August 2021 12:05
By: thomas
  Mean value in category function
By: chemtv on Wed, 21 July 2021
0 2696 Wed, 21 July 2021 20:06
By: chemtv
  mean from 'n' in pKaInWater.dwar
By: peter on Fri, 21 May 2021
2 5988 Tue, 25 May 2021 13:27
By: peter
  cumlativeSumInCategory
By: chemtv on Wed, 19 May 2021
2 5266 Fri, 21 May 2021 14:18
By: chemtv
  Count # scaffolds by plate ID
By: chemtv on Mon, 03 May 2021
8 13669 Fri, 07 May 2021 20:11
By: chemtv
  Visualising SMILES string
By: amorrison on Thu, 18 March 2021
4 9461 Fri, 26 March 2021 09:31
By: amorrison
  Drug Likeness vs Drug Score
By: ELFritzen on Mon, 01 February 2021
5 12143 Tue, 09 February 2021 16:26
By: ELFritzen
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