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partridgejiang / Kekule.js

A Javascript cheminformatics toolkit.
http://partridgejiang.github.io/Kekule.js
MIT License
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rxn files not loading properly #310

Open mukunthv opened 1 year ago

mukunthv commented 1 year ago

Hi, We are trying to load rxn (reaction files) and v3000 files via the chem composer. the file is loading but the molecules are pushed to bottom left corner and garbled. do you now what could be the reason

partridgejiang commented 1 year ago

Hi @mukunthv, some rxn files do not contains the explicit coordinates of reactants and products, so the molecule positions are garbled when loading. I have made a small demo to manually rearrange the molecules, please check the attachment here. Bythe way, do replace URL of the <script> and <link> tags importing Kekule.js and widget theme.

rxnLoader.zip

mukunthv commented 1 year ago

Hi,

Thank you fir your kind help. This solution did work (there is some minor placement issue). I can send you the original rxn file if needed.

We are looking at possibilities to have a structure and reaction drawing tool which can support Chemdraw formats and also calculate stoichiometry based on reaction drawing. And a few other possibilities. Will you be able to provide us the necessary development for this? We are open to discuss commercials as well.

Best regards

Mukunth

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From: partridgejiang @.> Sent: Saturday, June 24, 2023 5:30 PM To: partridgejiang/Kekule.js @.> Cc: mukunthv @.>; Mention @.> Subject: Re: [partridgejiang/Kekule.js] rxn files not loading properly (Issue #310)

Hi @mukunthv https://github.com/mukunthv , some rxn files do not contains the explicit coordinates of reactants and products, so the molecule positions are garbled when loading. I have made a small demo to manually rearrange the molecules, please check the attachment here. Bythe way, do replace URL of the Githubissues.

  • Githubissues is a development platform for aggregating issues.