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Clustering by similarity of srtucture |
1 |
330 |
Mon, 21 April 2025 21:11
By: thomas  |
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Out of memory |
6 |
1565 |
Thu, 27 March 2025 15:29
By: Christophe |
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comparing diversity
comparing two different compound libraries By: sansun on Fri, 31 January 2025 |
1 |
629 |
Thu, 20 February 2025 11:19
By: thomas |
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 Similarity Analysis query
Interpreting the similarity plot By: sansun on Tue, 20 August 2024 |
1 |
1503 |
Thu, 29 August 2024 20:37
By: thomas |
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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 |
1992 |
Sat, 17 August 2024 15:02
By: SM2020 |
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AllFragFp |
5 |
5200 |
Thu, 23 May 2024 22:48
By: thomas |
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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 |
3250 |
Thu, 28 December 2023 13:27
By: SM2020 |
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Change default structure copy option |
1 |
1891 |
Tue, 19 December 2023 23:23
By: nbehrnd |
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datawarrior descriptor literature refs
seeking literature on chemical descriptos in datawarrior By: Maxwell on Mon, 18 December 2023 |
1 |
2118 |
Mon, 18 December 2023 16:02
By: nbehrnd |
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peediction missing values- descriptors By: Jirzy on Thu, 23 November 2023 |
0 |
1641 |
Thu, 23 November 2023 11:52
By: Jirzy |
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Free Wilson Analysis |
2 |
4758 |
Mon, 20 March 2023 08:41
By: amorrison |
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Displaying change in r value from a selected sample of a dataset
Statistical View Options By: Jo W on Tue, 17 January 2023 |
7 |
9244 |
Tue, 21 February 2023 14:59
By: thomas |
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Searching multiple structures in Google patents via "selected compounds"
Patent searches in Datwarrior By: Jo W on Thu, 09 February 2023 |
1 |
3400 |
Tue, 21 February 2023 11:00
By: thomas |
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Link to oracle per row By: de_maas on Fri, 17 February 2023 |
2 |
4176 |
Mon, 20 February 2023 10:28
By: de_maas |
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Generate 2D atom coordinates gives overlapping atoms By: mcmc on Tue, 31 January 2023 |
5 |
8332 |
Fri, 10 February 2023 23:00
By: nbehrnd |
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Optional automatic protonation feature of Nitrogen in DW using EL By: Jo W on Mon, 30 January 2023 |
6 |
7804 |
Thu, 09 February 2023 22:00
By: thomas |
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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 |
3120 |
Fri, 11 November 2022 10:00
By: thomas |
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Add pharmacophores into the 3D-view ? |
1 |
3032 |
Wed, 09 November 2022 18:10
By: thomas |
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Stereochemical questions
Stereochemical questions By: don on Mon, 07 November 2022 |
2 |
4448 |
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: Jo W on Mon, 12 September 2022 |
4 |
7389 |
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 |
4107 |
Wed, 28 September 2022 20:01
By: Paul |
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Removing "NaN points" from graphs or formula to avoid "NaN" results |
2 |
4666 |
Wed, 14 September 2022 08:29
By: Charlene |
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Metrics to use for UMAP analysis with SkelSpheres descriptor |
2 |
5795 |
Fri, 09 September 2022 10:23
By: Christophe |
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Dealing with multiple "0% inhibition" results in HTS tests |
2 |
5724 |
Tue, 19 July 2022 09:37
By: Christophe |
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t-SNE
interprettation By: sansun on Fri, 15 July 2022 |
2 |
6592 |
Tue, 19 July 2022 09:35
By: sansun |
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Exporting a descriptor as a Textfile |
11 |
17481 |
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 |
4838 |
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 |
6155 |
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 |
4911 |
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 |
61956 |
Thu, 30 June 2022 13:17
By: Christophe |
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Assessing A Machine Learning Method's Predictivity |
2 |
5495 |
Fri, 22 April 2022 14:20
By: Christophe |
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retrosyntheis tools |
18 |
30222 |
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: Jo W on Fri, 23 July 2021 |
6 |
16529 |
Thu, 10 February 2022 11:07
By: YTWu |
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LE, LLE & LELP |
0 |
3231 |
Mon, 07 February 2022 13:51
By: Christophe |
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3-D structures vs descriptors |
1 |
4042 |
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 |
5041 |
Sat, 13 November 2021 04:23
By: yymomo |
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sp3 count By: mvamos on Tue, 10 August 2021 |
3 |
9980 |
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 |
3319 |
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 |
7357 |
Tue, 25 May 2021 13:27
By: peter |
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cumlativeSumInCategory By: chemtv on Wed, 19 May 2021 |
2 |
6404 |
Fri, 21 May 2021 14:18
By: chemtv |
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