rxn files not loading properly

[mukunthv]

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]

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]

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 <script> and <link> tags importing Kekule.js and widget theme. rxnLoader.zip <https://github.com/partridgejiang/Kekule.js/files/11856778/rxnLoader.zip> — Reply to this email directly, view it on GitHub <#310 (comment)> , or unsubscribe <https://github.com/notifications/unsubscribe-auth/BAY7PLLNAOV3DOSL2GUQQ5TXM3JDBANCNFSM6AAAAAAZRI2U6U> . You are receiving this because you were mentioned. <https://github.com/notifications/beacon/BAY7PLJRCUWERPIBTYIWFXLXM3JDBA5CNFSM6AAAAAAZRI2U6WWGG33NNVSW45C7OR4XAZNMJFZXG5LFINXW23LFNZ2KUY3PNVWWK3TUL5UWJTS7WD2IA.gif> Message ID: ***@***.*** ***@***.***> >

[partridgejiang]

In my impression, the I/O of ChemDraw cdx format is not an easy job. The format is quite flexible and complex for embedding different types of objects other than molecule. Moreover, there is little documents about this commecial data format. To fully support cdx on front-end may require a lot of work. Perhaps a more suitable approach is to parse it on the server side? There seems exist some back-end libs for cdx.

[mukunthv]

Hi, Thank you for your kind and prompt replies. Can you help us in doing stoichiometric calculation tables for reaction equations drawn in kekuleJS? Best regards Mukunth From: partridgejiang ***@***.***> Sent: Saturday, July 1, 2023 8:36 PM To: partridgejiang/Kekule.js ***@***.***> Cc: mukunthv ***@***.***>; Mention ***@***.***> Subject: Re: [partridgejiang/Kekule.js] rxn files not loading properly (Issue #310) In my impression, the I/O of ChemDraw cdx format is not an easy job. The format is quite flexible and complex for embedding different types of objects other than molecule. Moreover, there is little documents about this commecial data format. To fully support cdx on front-end may require a lot of work. Perhaps a more suitable approach is to parse it on the server side? There seems exist some back-end libs for cdx. — Reply to this email directly, view it on GitHub <#310 (comment)> , or unsubscribe <https://github.com/notifications/unsubscribe-auth/BAY7PLI7FILIHHWKZKCBYVDXOA4FFANCNFSM6AAAAAAZRI2U6U> . You are receiving this because you were mentioned. <https://github.com/notifications/beacon/BAY7PLNAWX2CZE2JPNPZ6LDXOA4FFA5CNFSM6AAAAAAZRI2U6WWGG33NNVSW45C7OR4XAZNMJFZXG5LFINXW23LFNZ2KUY3PNVWWK3TUL5UWJTTAKF5DG.gif> Message ID: ***@***.*** ***@***.***> >

[partridgejiang]

Sure. Do contact me if needed in your work, :).

[mukunthv]

Hi, Thank you for accepting to work on our requirement for “Stoichiometric Calculation Table”. Can you give me an idea how much time will it take to deliver the Stoichiometric Calculation table for any reaction (organic and inorganic) created within the Kekule JS structure drawing tool? Also kindly let me know the cost for developing this feature. Best regards Mukunth From: partridgejiang ***@***.***> Sent: Friday, July 28, 2023 10:08 AM To: partridgejiang/Kekule.js ***@***.***> Cc: Mukunth Venkatesan ***@***.***>; Mention ***@***.***> Subject: Re: [partridgejiang/Kekule.js] rxn files not loading properly (Issue #310) Sure. Do contact me if needed in your work, :). — Reply to this email directly, view it on GitHub<#310 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/BAY7PLNCR3FYE4ADFHJL4QLXSM62NANCNFSM6AAAAAAZRI2U6U>. You are receiving this because you were mentioned.Message ID: ***@***.******@***.***>>

[partridgejiang]

Hi @mukunthv，could you provide more details and demands of the Stoichiometric Calculation Table? By the way, you may contact me direct through email [email protected] for a more timely response, :).