openmolecules.org

 
Home » DataWarrior » Cheminformatics
    Replies Views Last message
  3-D structures vs descriptors
By: Christophe on Tue, 04 January 2022
1 62 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
1 389 Sat, 13 November 2021 04:23
By: yymomo
  retrosyntheis tools
By: scottwabc01 on Wed, 22 September 2021
4 1062 Fri, 24 September 2021 18:02
By: scottwabc01
  sp3 count
By: mvamos on Tue, 10 August 2021
3 1073 Fri, 20 August 2021 12:05
By: thomas
  Importing compounds with assay data from Pubchem into Datawarrior
PubChem - importing to Datawarrior
By: JonW on Fri, 23 July 2021
5 1593 Thu, 19 August 2021 20:56
By: thomas
  Mean value in category function
By: chemtv on Wed, 21 July 2021
0 415 Wed, 21 July 2021 20:06
By: chemtv
  mean from 'n' in pKaInWater.dwar
By: peter on Fri, 21 May 2021
2 1158 Tue, 25 May 2021 13:27
By: peter
  cumlativeSumInCategory
By: chemtv on Wed, 19 May 2021
2 1050 Fri, 21 May 2021 14:18
By: chemtv
  Count # scaffolds by plate ID
By: chemtv on Mon, 03 May 2021
8 2556 Fri, 07 May 2021 20:11
By: chemtv
  Visualising SMILES string
By: amorrison on Thu, 18 March 2021
4 2261 Fri, 26 March 2021 09:31
By: amorrison
  Drug Likeness vs Drug Score
By: ELFritzen on Mon, 01 February 2021
5 2825 Tue, 09 February 2021 16:26
By: ELFritzen
  Acidic oxygen
Nitro group
By: sansun on Fri, 05 February 2021
2 1375 Fri, 05 February 2021 13:25
By: thomas
  Bring particular data forward in a graph
Graph visualisation
By: rachel.clare on Wed, 04 November 2020
3 2614 Sun, 08 November 2020 13:50
By: thomas
  Drug score
By: plonacyrydwan on Thu, 15 January 2015
5 13878 Thu, 05 November 2020 13:29
By: thomas
  translation of the idcodes
By: nbehrnd on Thu, 22 October 2020
1 1469 Fri, 23 October 2020 15:05
By: thomas
  Batch conversion of dwar files
DWAR to SDF/CSV
By: jeremy on Wed, 21 October 2020
1 1467 Thu, 22 October 2020 17:47
By: thomas
  Non-aromatic Het Rings
bridgehead rings
By: sansun on Sun, 09 August 2020
2 2574 Thu, 27 August 2020 18:44
By: sansun
  TPSA
DW vs RDKit values differ
By: sansun on Mon, 03 August 2020
3 3010 Mon, 17 August 2020 14:01
By: thomas
  Basic Nitrogen
how to see
By: sansun on Fri, 07 August 2020
2 2435 Fri, 07 August 2020 18:18
By: thomas
  Splitting column data
Extracting year of publication
By: sansun on Mon, 27 July 2020
4 3610 Thu, 30 July 2020 07:28
By: sansun
  Box plots
how to change positions
By: sansun on Sat, 11 July 2020
2 2767 Mon, 13 July 2020 06:46
By: sansun
  Lipinski's rule
flag non-compliant molecules
By: sansun on Mon, 29 June 2020
3 3932 Wed, 01 July 2020 10:11
By: nbehrnd
  TFA salts
By: guyklx on Sun, 14 June 2020
2 3022 Mon, 15 June 2020 22:50
By: nbehrnd
  p value in box plots
p = 0 meaning
By: sansun on Sun, 10 May 2020
2 2954 Wed, 13 May 2020 15:04
By: sansun
  Aromatic Amines
How is it counted
By: sansun on Sun, 10 May 2020
2 2861 Wed, 13 May 2020 15:03
By: sansun
  Suggested addition: mirror access to Tautobase.dwar
By: nbehrnd on Tue, 28 April 2020
1 2166 Sun, 10 May 2020 15:40
By: thomas
  Use of calculated column functions
By: sansun on Wed, 11 March 2020
5 6074 Sun, 10 May 2020 06:00
By: sansun
  SureChEMBL
accessing and analyzing the SureChEMBL database via DataWarrior
By: TimR on Tue, 05 May 2020
0 1792 Tue, 05 May 2020 20:48
By: TimR
icon5.gif Retrieve Wikipedia Molecules
Help understanding what is searched on Wikipedia
By: MedChemProf on Thu, 02 April 2020
1 2477 Fri, 03 April 2020 15:51
By: nbehrnd
  Automatic Calculation of Properties
By: ELFritzen on Wed, 22 January 2020
2 3407 Tue, 11 February 2020 22:42
By: ELFritzen
  Molecular Flexibility Descriptor
By: paulc on Thu, 19 December 2019
2 4063 Tue, 14 January 2020 03:59
By: molcreator
  fragments
By: pc419714@ohio.edu on Thu, 11 April 2019
5 7271 Sun, 29 December 2019 09:21
By: Max marine
  Molecular Flexibility Descriptor
What is the basis of this descriptor
By: paulc on Sat, 21 December 2019
0 1806 Sat, 21 December 2019 21:45
By: paulc
  MD/ab initio for polymer solubility?
By: muu9 on Mon, 11 November 2019
1 3043 Wed, 13 November 2019 21:02
By: nbehrnd
  chembl server
chembl server
By: pc419714@ohio.edu on Sun, 13 October 2019
2 3847 Sat, 02 November 2019 17:07
By: pc419714@ohio.edu
  Computational Chemistry
By: ruthamcau on Mon, 16 September 2019
1 3734 Tue, 17 September 2019 16:44
By: nbehrnd
  SkelSpheres
Understanding how descriptor works
By: amdlea002 on Fri, 23 August 2019
1 3265 Fri, 23 August 2019 23:21
By: thomas
  Self Organizing Maps
How to interprete data
By: hungerfordwm on Thu, 08 August 2019
0 2211 Thu, 08 August 2019 18:58
By: hungerfordwm
  tox predict folder
By: pc419714@ohio.edu on Wed, 17 April 2019
1 3807 Wed, 17 April 2019 20:11
By: thomas
  Flexophore
Can we use this for PCA?
By: sansun on Wed, 17 April 2019
1 3231 Wed, 17 April 2019 20:05
By: thomas
Goto Forum:
  
Legend New Messages New Messages   No New messages No New messages   Locked (w/ unread messages) Locked (w/ unread messages)   Locked Locked   Moved to another forum Moved to another forum

Current Time: Mon Jan 17 08:03:58 CET 2022

Total time taken to generate the page: 0.01358 seconds