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Last message |
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3-D structures vs descriptors |
1 |
62 |
Tue, 11 January 2022 17:00
By: thomas  |
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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 |
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retrosyntheis tools |
4 |
1062 |
Fri, 24 September 2021 18:02
By: scottwabc01 |
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 sp3 count By: mvamos on Tue, 10 August 2021 |
3 |
1073 |
Fri, 20 August 2021 12:05
By: thomas |
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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 |
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Mean value in category function By: chemtv on Wed, 21 July 2021 |
0 |
415 |
Wed, 21 July 2021 20:06
By: chemtv |
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mean from 'n' in pKaInWater.dwar By: peter on Fri, 21 May 2021 |
2 |
1158 |
Tue, 25 May 2021 13:27
By: peter |
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cumlativeSumInCategory By: chemtv on Wed, 19 May 2021 |
2 |
1050 |
Fri, 21 May 2021 14:18
By: chemtv |
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Count # scaffolds by plate ID By: chemtv on Mon, 03 May 2021 |
8 |
2556 |
Fri, 07 May 2021 20:11
By: chemtv |
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Visualising SMILES string |
4 |
2261 |
Fri, 26 March 2021 09:31
By: amorrison |
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Drug Likeness vs Drug Score |
5 |
2825 |
Tue, 09 February 2021 16:26
By: ELFritzen |
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Acidic oxygen
Nitro group By: sansun on Fri, 05 February 2021 |
2 |
1375 |
Fri, 05 February 2021 13:25
By: thomas |
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Bring particular data forward in a graph
Graph visualisation |
3 |
2614 |
Sun, 08 November 2020 13:50
By: thomas |
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Drug score |
5 |
13878 |
Thu, 05 November 2020 13:29
By: thomas |
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translation of the idcodes By: nbehrnd on Thu, 22 October 2020 |
1 |
1469 |
Fri, 23 October 2020 15:05
By: thomas |
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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 |
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Non-aromatic Het Rings
bridgehead rings By: sansun on Sun, 09 August 2020 |
2 |
2574 |
Thu, 27 August 2020 18:44
By: sansun |
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TPSA
DW vs RDKit values differ By: sansun on Mon, 03 August 2020 |
3 |
3010 |
Mon, 17 August 2020 14:01
By: thomas |
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Basic Nitrogen
how to see By: sansun on Fri, 07 August 2020 |
2 |
2435 |
Fri, 07 August 2020 18:18
By: thomas |
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Splitting column data
Extracting year of publication By: sansun on Mon, 27 July 2020 |
4 |
3610 |
Thu, 30 July 2020 07:28
By: sansun |
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Box plots
how to change positions By: sansun on Sat, 11 July 2020 |
2 |
2767 |
Mon, 13 July 2020 06:46
By: sansun |
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Lipinski's rule
flag non-compliant molecules By: sansun on Mon, 29 June 2020 |
3 |
3932 |
Wed, 01 July 2020 10:11
By: nbehrnd |
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TFA salts By: guyklx on Sun, 14 June 2020 |
2 |
3022 |
Mon, 15 June 2020 22:50
By: nbehrnd |
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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 |
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Aromatic Amines
How is it counted By: sansun on Sun, 10 May 2020 |
2 |
2861 |
Wed, 13 May 2020 15:03
By: sansun |
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Suggested addition: mirror access to Tautobase.dwar |
1 |
2166 |
Sun, 10 May 2020 15:40
By: thomas |
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Use of calculated column functions By: sansun on Wed, 11 March 2020 |
5 |
6074 |
Sun, 10 May 2020 06:00
By: sansun |
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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 |
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Retrieve Wikipedia Molecules
Help understanding what is searched on Wikipedia |
1 |
2477 |
Fri, 03 April 2020 15:51
By: nbehrnd |
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Automatic Calculation of Properties |
2 |
3407 |
Tue, 11 February 2020 22:42
By: ELFritzen |
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Molecular Flexibility Descriptor By: paulc on Thu, 19 December 2019 |
2 |
4063 |
Tue, 14 January 2020 03:59
By: molcreator |
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fragments |
5 |
7271 |
Sun, 29 December 2019 09:21
By: Max marine |
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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 |
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MD/ab initio for polymer solubility? By: muu9 on Mon, 11 November 2019 |
1 |
3043 |
Wed, 13 November 2019 21:02
By: nbehrnd |
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chembl server
chembl server |
2 |
3847 |
Sat, 02 November 2019 17:07
By: pc419714@ohio.edu |
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Computational Chemistry |
1 |
3734 |
Tue, 17 September 2019 16:44
By: nbehrnd |
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SkelSpheres
Understanding how descriptor works |
1 |
3265 |
Fri, 23 August 2019 23:21
By: thomas |
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Self Organizing Maps
How to interprete data |
0 |
2211 |
Thu, 08 August 2019 18:58
By: hungerfordwm |
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tox predict folder |
1 |
3807 |
Wed, 17 April 2019 20:11
By: thomas |
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Flexophore
Can we use this for PCA? By: sansun on Wed, 17 April 2019 |
1 |
3231 |
Wed, 17 April 2019 20:05
By: thomas |
]
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