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Protonation state of cmpds
Any way to display if the compound is protonated or not By: shwang on Fri, 11 November 2022 |
1 |
97 |
Fri, 11 November 2022 10:00
By: thomas  |
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Add pharmacophores into the 3D-view ? |
1 |
149 |
Wed, 09 November 2022 18:10
By: thomas |
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Stereochemical questions
Stereochemical questions By: don on Mon, 07 November 2022 |
2 |
138 |
Tue, 08 November 2022 16:54
By: don |
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Sorting, counting and deleting different elements (e.g., Iodine) in a dataset
Filtering uncommon elements from a drug like dataset in Datawarrior By: JonW on Mon, 12 September 2022 |
4 |
701 |
Wed, 28 September 2022 21:02
By: Paul |
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Molecular Descriptors Tools (Free for non-commercial use) By: aSalem on Fri, 23 September 2022 |
1 |
255 |
Wed, 28 September 2022 20:01
By: Paul |
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Removing "NaN points" from graphs or formula to avoid "NaN" results |
2 |
423 |
Wed, 14 September 2022 08:29
By: Charlene |
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Metrics to use for UMAP analysis with SkelSpheres descriptor |
2 |
447 |
Fri, 09 September 2022 10:23
By: Christophe |
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Dealing with multiple "0% inhibition" results in HTS tests |
2 |
1291 |
Tue, 19 July 2022 09:37
By: Christophe |
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 t-SNE
interprettation By: sansun on Fri, 15 July 2022 |
2 |
1128 |
Tue, 19 July 2022 09:35
By: sansun |
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Exporting a descriptor as a Textfile |
11 |
3245 |
Tue, 19 July 2022 09:32
By: Christophe |
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Find similars using Flexophore
Error By: sansun on Sat, 16 July 2022 |
2 |
626 |
Sat, 16 July 2022 13:02
By: sansun |
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Find similars
all information not captured By: sansun on Mon, 21 March 2022 |
3 |
1328 |
Fri, 15 July 2022 09:34
By: sansun |
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Developing plugins using SDK2
How to use queryMolFile and similarityLimit in Example2 in SDK2.0 |
2 |
792 |
Thu, 14 July 2022 16:04
By: helloWorld22 |
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ChemAxon calculated properties
How do I calc chemaxon properties By: drc007 on Fri, 25 July 2014 |
12 |
41404 |
Thu, 30 June 2022 13:17
By: Christophe |
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Assessing A Machine Learning Method's Predictivity |
2 |
1339 |
Fri, 22 April 2022 14:20
By: Christophe |
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retrosyntheis tools |
18 |
7625 |
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 |
4875 |
Thu, 10 February 2022 11:07
By: YTWu |
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LE, LLE & LELP |
0 |
816 |
Mon, 07 February 2022 13:51
By: Christophe |
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3-D structures vs descriptors |
1 |
1171 |
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 |
1631 |
Sat, 13 November 2021 04:23
By: yymomo |
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sp3 count By: mvamos on Tue, 10 August 2021 |
3 |
3155 |
Fri, 20 August 2021 12:05
By: thomas |
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Mean value in category function By: chemtv on Wed, 21 July 2021 |
0 |
1198 |
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 |
2613 |
Tue, 25 May 2021 13:27
By: peter |
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cumlativeSumInCategory By: chemtv on Wed, 19 May 2021 |
2 |
2418 |
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 |
5794 |
Fri, 07 May 2021 20:11
By: chemtv |
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Visualising SMILES string |
4 |
4468 |
Fri, 26 March 2021 09:31
By: amorrison |
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Drug Likeness vs Drug Score |
5 |
5743 |
Tue, 09 February 2021 16:26
By: ELFritzen |
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Acidic oxygen
Nitro group By: sansun on Fri, 05 February 2021 |
2 |
2752 |
Fri, 05 February 2021 13:25
By: thomas |
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Bring particular data forward in a graph
Graph visualisation |
3 |
4621 |
Sun, 08 November 2020 13:50
By: thomas |
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Drug score |
5 |
16490 |
Thu, 05 November 2020 13:29
By: thomas |
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translation of the idcodes By: nbehrnd on Thu, 22 October 2020 |
1 |
2572 |
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 |
2555 |
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 |
3883 |
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 |
4715 |
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 |
3883 |
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 |
5507 |
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 |
4101 |
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 |
5869 |
Wed, 01 July 2020 10:11
By: nbehrnd |
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TFA salts By: guyklx on Sun, 14 June 2020 |
2 |
4612 |
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 |
4289 |
Wed, 13 May 2020 15:04
By: sansun |
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