Indigo
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epam
Universal cheminformatics toolkit, utilities and database search tools
Use incapsulated vector operations instead of reallocs and memcpy. vector::reserve, vector::resize and std::copy should be used instead.
We need to switch the existing Java API exact match method to using molecules and reactions hashes to increase its performance. A similar change was recently implemented in Bingo Elastic....
Exact search test for Bingo Elastic fails getting less hits than we have in the reference for three particular molecules: q_55 (on the picture) , q_56, q_57. As the search...
I've installed the docker image of the indigo service and it's up and running. Directly calling the API works fine, however now I get CORS erros. An example: > Access...
Hi. I have a suggestion of calculating Axis-Aligned Bounding Box(AABB) in the function of RenderContext::fontDrawText. I don't know if this would be useful for this project or not because I'm...
With the new Knime 4.6 release, the Indigo chemistry nodes are no longer compatible. they are really useful nodes and it would be great to have them updated for everyone...
Affected versions: Remote, Standalone Steps to reproduce: 1. Launch Ketcher (Remote) 2. Execute 'v2/indigo/calculate' with the following parameters: struct [Rstruct.zip](https://github.com/epam/Indigo/files/6219972/Rstruct.zip) options: {smart-layout: true, ignore-stereochemistry-errors: true, mass-skip-error-on-pseudoatoms: false,…} properties: ["molecular-weight", "most-abundant-mass",...
**Steps to Reproduce** 1. Execute the /v2/indigo/check with the following parameters: struct: [Radical.zip](https://github.com/epam/Indigo/files/8707354/Radical.zip) options: { aromatize-skip-superatoms: true gross-formula-add-isotopes: true gross-formula-add-rsites: true ignore-stereochemistry-errors: true mass-skip-error-on-pseudoatoms: false smart-layout: true }, 2. Check...
**Steps to reproduce** Call the v2/indigo/dearomatize options: { aromatize-skip-superatoms: true gross-formula-add-isotopes: true gross-formula-add-rsites: true ignore-stereochemistry-errors: true mass-skip-error-on-pseudoatoms: false smart-layout: true }, output_format: "chemical/x-indigo-ket" struct: [Structure with Not List atom.zip](https://github.com/epam/Indigo/files/8685452/Structure.with.Not.List.atom.zip) Expected...
indigo how to block aliases in rendered images For example, I want to display R1, no need to display Pr
