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AllFragFp |
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Thu, 23 May 2024 22:48 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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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 |
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Thu, 28 December 2023 13:27 By: SM2020 ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Change default structure copy option |
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800 |
Tue, 19 December 2023 23:23 By: nbehrnd ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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datawarrior descriptor literature refs seeking literature on chemical descriptos in datawarrior By: Maxwell on Mon, 18 December 2023 |
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Mon, 18 December 2023 16:02 By: nbehrnd ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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peediction missing values- descriptors By: Jirzy on Thu, 23 November 2023 |
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858 |
Thu, 23 November 2023 11:52 By: Jirzy ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Free Wilson Analysis |
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Mon, 20 March 2023 08:41 By: amorrison ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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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 |
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Tue, 21 February 2023 14:59 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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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 |
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Tue, 21 February 2023 11:00 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Link to oracle per row By: de_maas on Fri, 17 February 2023 |
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Mon, 20 February 2023 10:28 By: de_maas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Generate 2D atom coordinates gives overlapping atoms By: mcmc on Tue, 31 January 2023 |
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Fri, 10 February 2023 23:00 By: nbehrnd ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Optional automatic protonation feature of Nitrogen in DW using EL By: Jo W on Mon, 30 January 2023 |
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Thu, 09 February 2023 22:00 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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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 |
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Fri, 11 November 2022 10:00 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Add pharmacophores into the 3D-view ? |
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Wed, 09 November 2022 18:10 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Stereochemical questions Stereochemical questions By: don on Mon, 07 November 2022 |
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Tue, 08 November 2022 16:54 By: don ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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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 |
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Wed, 28 September 2022 21:02 By: Paul ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Molecular Descriptors Tools (Free for non-commercial use) By: aSalem on Fri, 23 September 2022 |
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Wed, 28 September 2022 20:01 By: Paul ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Removing "NaN points" from graphs or formula to avoid "NaN" results |
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Wed, 14 September 2022 08:29 By: Charlene ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Metrics to use for UMAP analysis with SkelSpheres descriptor |
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3655 |
Fri, 09 September 2022 10:23 By: Christophe ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Dealing with multiple "0% inhibition" results in HTS tests |
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3914 |
Tue, 19 July 2022 09:37 By: Christophe ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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t-SNE interprettation By: sansun on Fri, 15 July 2022 |
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Tue, 19 July 2022 09:35 By: sansun ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Exporting a descriptor as a Textfile |
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Tue, 19 July 2022 09:32 By: Christophe ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Find similars using Flexophore Error By: sansun on Sat, 16 July 2022 |
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Sat, 16 July 2022 13:02 By: sansun ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Find similars all information not captured By: sansun on Mon, 21 March 2022 |
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Fri, 15 July 2022 09:34 By: sansun ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Developing plugins using SDK2 How to use queryMolFile and similarityLimit in Example2 in SDK2.0 |
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Thu, 14 July 2022 16:04 By: helloWorld22 ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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ChemAxon calculated properties How do I calc chemaxon properties By: drc007 on Fri, 25 July 2014 |
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Thu, 30 June 2022 13:17 By: Christophe ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Assessing A Machine Learning Method's Predictivity |
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3821 |
Fri, 22 April 2022 14:20 By: Christophe ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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retrosyntheis tools |
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Thu, 24 March 2022 08:57 By: nbehrnd ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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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 |
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Thu, 10 February 2022 11:07 By: YTWu ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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LE, LLE & LELP |
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2368 |
Mon, 07 February 2022 13:51 By: Christophe ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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3-D structures vs descriptors |
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Tue, 11 January 2022 17:00 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Integration with KNIME or Python Can we add customized cheminformatics toolkits to DataWarrior? By: cfang on Thu, 04 November 2021 |
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Sat, 13 November 2021 04:23 By: yymomo ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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sp3 count By: mvamos on Tue, 10 August 2021 |
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Fri, 20 August 2021 12:05 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Mean value in category function By: chemtv on Wed, 21 July 2021 |
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Wed, 21 July 2021 20:06 By: chemtv ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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mean from 'n' in pKaInWater.dwar By: peter on Fri, 21 May 2021 |
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Tue, 25 May 2021 13:27 By: peter ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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cumlativeSumInCategory By: chemtv on Wed, 19 May 2021 |
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Fri, 21 May 2021 14:18 By: chemtv ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Count # scaffolds by plate ID By: chemtv on Mon, 03 May 2021 |
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Fri, 07 May 2021 20:11 By: chemtv ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Visualising SMILES string |
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8770 |
Fri, 26 March 2021 09:31 By: amorrison ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Drug Likeness vs Drug Score |
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Tue, 09 February 2021 16:26 By: ELFritzen ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Acidic oxygen Nitro group By: sansun on Fri, 05 February 2021 |
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Fri, 05 February 2021 13:25 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |
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Bring particular data forward in a graph Graph visualisation |
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7733 |
Sun, 08 November 2020 13:50 By: thomas ![Go to the last message in this topic](/forum/theme/myThemeWithHFCSS/images/goto.gif) |