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- 1 KB (163 words) - 23:54, 11 January 2016
- People write us asking about doing chemical reactions in the computer to create new libraries of compounds.1 KB (179 words) - 04:21, 1 October 2015
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- == chemical reactions == We have a tool to do chemical reactions. This space is reserved for that app.1 KB (156 words) - 04:19, 1 October 2015
- ...es-rgfiles-sdfiles-rxnfiles-rdfiles-formats.md. The files can be found in "reactions" directory in https://github.com/joewah/Virtual-Fragment-Spaces726 bytes (98 words) - 21:14, 6 June 2022
- 2. Does ICD10 contain a coding for all ADR (adverse drug reactions) ?391 bytes (58 words) - 20:27, 8 October 2012
- ...es against all those reactions and spits out building blocks if any of the reactions worked on the smiles. Those building blocks as well as a Tanimoto coefficie1 KB (255 words) - 19:48, 5 December 2023
- This service (enumeration) enumerates libraries based on reactions defined in the chemistry commons. ...hort, about the reaction, e.g. thp1, thp2 for tetrahydropyrine-generating reactions, for example.2 KB (256 words) - 20:21, 15 March 2023
- In the file ligand.smi_out you will get a list of synthons and reactions that are applied to the molecule: ...olecular fragments, you will have to manually cap the BBs according to the reactions provided. Then search for similar BBs in SmallWorld. For each of the found5 KB (729 words) - 19:40, 28 March 2022
- * [[Chemical Reactions]]696 bytes (79 words) - 00:08, 2 October 2015
- If you want a bit more diversity you could change --show to partial to get reactions where less than all (but more than none) of the reactants were available. T For the new compound you showed me, I think we need to investigate the reactions and see which one is failing to validate.2 KB (367 words) - 19:35, 20 January 2016
- == Step 1. Coding the Reactions == ...s that you want to enumerate. This can be done either through already-made reactions that are in commons.docking.org or you can use those reaction SMARTS and in3 KB (558 words) - 19:57, 21 September 2023
- * Step 1. The target molecule is retrosynthesized through standard, robust reactions to separate the molecule into building blocks. ...lecules through a text file and runs these molecule through retrosynthetic reactions to produce building blocks. The second module called "enumeration" takes an2 KB (346 words) - 18:46, 4 November 2022
- * Step 1. The target molecule is retrosynthesized through standard, robust reactions to separate the molecule into building blocks. ...lecules through a text file and runs these molecule through retrosynthetic reactions to produce building blocks. The second module called "enumeration" takes an2 KB (346 words) - 18:34, 21 March 2023
- ..., but in some cases it may be possible to pull information from looking at reactions that involve them.1 KB (175 words) - 14:11, 6 September 2016
- * Select a reaction [[One step reactions for covalent ligands]]1 KB (175 words) - 22:08, 11 March 2015
- People write us asking about doing chemical reactions in the computer to create new libraries of compounds.1 KB (179 words) - 04:21, 1 October 2015
- Like ABC (Analog-by-catalog) this is ABBBR (Analog by Building Block Reactions or AB3R.1 KB (157 words) - 17:21, 21 May 2022
- .... Based on machine-extracted patent reactions. You have to manually select reactions for each step. Pros of Synthesia — flexibility, multistage reactions of virtually any complexity and number of stages, fine-tuning of analog pro6 KB (891 words) - 17:43, 11 October 2022
- The prefix is "ca" as the reactions used are part of the project "Informatics platform for a pan-Canadian drug2 KB (276 words) - 17:44, 2 August 2023
- * needs work to connect to reagents, reactions and schemes6 KB (941 words) - 20:27, 29 April 2024
- One-step reactions18 KB (2,725 words) - 21:41, 29 October 2019