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ChemAxon calculated properties
How do I calc chemaxon properties By: drc007 on Fri, 25 July 2014 |
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38662 |
Mon, 27 June 2022 18:26
By: thomas  |
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Exporting a descriptor as a Textfile |
7 |
693 |
Thu, 02 June 2022 17:24
By: Christophe |
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Dealing with multiple "0% inhibition" results in HTS tests |
0 |
190 |
Thu, 28 April 2022 11:25
By: Christophe |
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Assessing A Machine Learning Method's Predictivity |
2 |
716 |
Fri, 22 April 2022 14:20
By: Christophe |
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 Find similars
all information not captured By: sansun on Mon, 21 March 2022 |
2 |
566 |
Sat, 02 April 2022 16:47
By: thomas |
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retrosyntheis tools |
18 |
4495 |
Thu, 24 March 2022 08:57
By: nbehrnd |
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Importing compounds with assay data from Pubchem into Datawarrior
PubChem - importing to Datawarrior By: JonW on Fri, 23 July 2021 |
6 |
3396 |
Thu, 10 February 2022 11:07
By: YTWu |
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LE, LLE & LELP |
0 |
435 |
Mon, 07 February 2022 13:51
By: Christophe |
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3-D structures vs descriptors |
1 |
690 |
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 |
1103 |
Sat, 13 November 2021 04:23
By: yymomo |
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sp3 count By: mvamos on Tue, 10 August 2021 |
3 |
2153 |
Fri, 20 August 2021 12:05
By: thomas |
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Mean value in category function By: chemtv on Wed, 21 July 2021 |
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836 |
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 |
1979 |
Tue, 25 May 2021 13:27
By: peter |
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cumlativeSumInCategory By: chemtv on Wed, 19 May 2021 |
2 |
1807 |
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 |
4331 |
Fri, 07 May 2021 20:11
By: chemtv |
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Visualising SMILES string |
4 |
3482 |
Fri, 26 March 2021 09:31
By: amorrison |
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Drug Likeness vs Drug Score |
5 |
4423 |
Tue, 09 February 2021 16:26
By: ELFritzen |
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Acidic oxygen
Nitro group By: sansun on Fri, 05 February 2021 |
2 |
2101 |
Fri, 05 February 2021 13:25
By: thomas |
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Bring particular data forward in a graph
Graph visualisation |
3 |
3648 |
Sun, 08 November 2020 13:50
By: thomas |
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Drug score |
5 |
15272 |
Thu, 05 November 2020 13:29
By: thomas |
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translation of the idcodes By: nbehrnd on Thu, 22 October 2020 |
1 |
2058 |
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 |
2068 |
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 |
3276 |
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 |
3946 |
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 |
3188 |
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 |
4641 |
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 |
3515 |
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 |
5003 |
Wed, 01 July 2020 10:11
By: nbehrnd |
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TFA salts By: guyklx on Sun, 14 June 2020 |
2 |
3872 |
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 |
3671 |
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 |
3575 |
Wed, 13 May 2020 15:03
By: sansun |
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Suggested addition: mirror access to Tautobase.dwar |
1 |
2727 |
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 |
7410 |
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 |
2225 |
Tue, 05 May 2020 20:48
By: TimR |
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Retrieve Wikipedia Molecules
Help understanding what is searched on Wikipedia |
1 |
3057 |
Fri, 03 April 2020 15:51
By: nbehrnd |
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Automatic Calculation of Properties |
2 |
4259 |
Tue, 11 February 2020 22:42
By: ELFritzen |
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Molecular Flexibility Descriptor By: paulc on Thu, 19 December 2019 |
2 |
5136 |
Tue, 14 January 2020 03:59
By: molcreator |
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fragments |
5 |
8731 |
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 |
2331 |
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 |
3664 |
Wed, 13 November 2019 21:02
By: nbehrnd |
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