User contributions for Mtsukanov
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23 May 2023
- 21:2021:20, 23 May 2023 diff hist +7,686 N Particle Shape Calculator for CCDC/Mercury Created page with "This tutorial will introduce you to the morphology calculation features included with Mercury under the CSD-Particle toolset, namely BFDH Morphology and VisualHabit. BFDH crystal morphology is an approximation based on crystallographic geometrical considerations. For a given structure, the BFDH algorithm will predict the habit or shape of a crystal using the corresponding unit cell and symmetry operator information. The VisualHabit tool calculates a morphology for your m..."
21 March 2023
- 18:5518:55, 21 March 2023 diff hist +16 AB3 Developer Notes No edit summary
- 18:5218:52, 21 March 2023 diff hist +1 AB3 Developer Notes No edit summary
- 18:5018:50, 21 March 2023 diff hist +1,053 N AB3 Developer Notes Created page with "'''UNDER DEVELOPMENT''' The back-end and the front-end of this tool can be accessed at ABBB and AB3FrontEnd repositories at https://gitlab.docking.org, respectively. The backend runs on flask and has two main scripts running that do all the main calculations, which are BespokeAnaloging.py and arthorquery.py. The Bespoke Analoging script gets called in the routes section with the call_ABBB function. There we use a json file with all our reaction information as the first..."
- 18:3418:34, 21 March 2023 diff hist +1,200 AB3 No edit summary current
4 November 2022
- 18:4818:48, 4 November 2022 diff hist +4 Bioisostere Tool No edit summary current
- 18:4618:46, 4 November 2022 diff hist +44 ABBB No edit summary current
1 November 2022
- 18:0818:08, 1 November 2022 diff hist 0 AB3 No edit summary
28 September 2022
- 20:4820:48, 28 September 2022 diff hist 0 ZINC22:Numbering No edit summary
- 20:3920:39, 28 September 2022 diff hist +112 ZINC22:Numbering No edit summary
- 20:3520:35, 28 September 2022 diff hist +1,517 ZINC22:Numbering No edit summary
- 20:2320:23, 28 September 2022 diff hist +419 ZINC22:Numbering No edit summary
29 August 2022
- 05:1305:13, 29 August 2022 diff hist +2,064 N Bioisostere Tool Created page with "BAT or Bioisostere Analoging Tool is a tool designed by the Irwin Lab for the purpose of analoging molecules. The tool creates analogs through interchanging the substructures..."
- 02:2002:20, 29 August 2022 diff hist −1 ABBB →Batch version
- 02:2002:20, 29 August 2022 diff hist −1 ABBB →Interactive version
28 August 2022
- 23:3023:30, 28 August 2022 diff hist +14 ABBB No edit summary
27 August 2022
- 23:3123:31, 27 August 2022 diff hist +1,949 N ABBB Created page with "ABBB or Analog By Building Block is a tool designed by the Irwin Lab for the purpose of analogizing molecules. The molecules that are given to the tool are first retrosynthesi..."