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hwwang55 / MolR

Chemical-Reaction-Aware Molecule Representation Learning
MIT License
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Query #6

Open AruShar opened 1 year ago

AruShar commented 1 year ago

I mean ,in this reaction [F:1][c:2]1c:3[cH:4]c:5c:6[cH:7]1.[NH2:13][c:14]1[s:15][cH:16][cH:17][c:18]1[C:19]#[N:20]>>[c:2]1([NH:13][c:14]2[s:15][cH:16][cH:17][c:18]2[C:19]#[N:20])c:3[cH:4]c:5c:6[cH:7]1 ,,, what these numbers are indicating.

hwwang55 commented 1 year ago

Hi! These numbers are used to trace atoms in this reaction so you know where these atoms go in products

AruShar commented 1 year ago

Thank you Mr. Hongwei Wang, for the quick response In fact, I did notice it after some careful observations. I also wanted to ask if you used any package or software for tracking the atom or for the overall reaction SMILE generation from the reactants and product. Because while searching through much literature I found this one to be an informative way to preserve the reaction data.

Again thanks for your response and waiting for your reply...

Thanks & Regards Arushi Sharma Ph.D. Scholar, The Chemosensory Lab, Department Of Computational Biology, IIIT-Delhi.

On Wed, Mar 29, 2023 at 11:50 PM Hongwei Wang @.***> wrote:

Hi! These numbers are used to trace atoms in this reaction so you know where these atoms go in products

— Reply to this email directly, view it on GitHub https://github.com/hwwang55/MolR/issues/6#issuecomment-1489087331, or unsubscribe https://github.com/notifications/unsubscribe-auth/A6PNRJBS3G7NDBRX37NWDLLW6R4P5ANCNFSM6AAAAAAWLWTZAA . You are receiving this because you authored the thread.Message ID: @.***>

hwwang55 commented 1 year ago

I didn't explicitly align atoms between reactants and products, but I remember that some literature did this.

AruShar commented 1 year ago

Hi, Can you give me a detailed description of how MolR is getting reactant as an input and predicting a product for it, and where I can visualize this predicted product. Thanks & Regards Arushi Sharma Roll. No. - PhD22217 Ph.D. Scholar, The Chemosensory Lab, Department Of Computational Biology, IIIT-Delhi.

On Thu, Mar 30, 2023 at 11:17 PM Hongwei Wang @.***> wrote:

I didn't explicitly align atoms between reactants and products, but I remember that some literature did this.

— Reply to this email directly, view it on GitHub https://github.com/hwwang55/MolR/issues/6#issuecomment-1490691703, or unsubscribe https://github.com/notifications/unsubscribe-auth/A6PNRJATH3M5SAMXOQBGF4DW6XBLPANCNFSM6AAAAAAWLWTZAA . You are receiving this because you authored the thread.Message ID: @.***>