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WURCS has rule to represent various chemical structures.
However, it does not refer to what chemical structures are suitable as a part of glycans.
Especially for substituents, there is no clear …
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When we are doing the enrichment calculations, we use the type of the coalesced nodes. So if we we are merging on chemicals, we suppose that any chemical could be in that spot, and so we say how like…
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## 🚀 Feature
I would like to include the Bursi mutagenicity data set (containing 4337 compounds) into MoleculeNet
(https://jcheminf.biomedcentral.com/articles/10.1186/1758-2946-4-10). I tried to f…
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Dear SIDER community,
I try to recover Inchi keys of Compounds using STITCH database, I have read in the documentation that IDs correspond with STITCH ids "flat/Stereo", however when I download the…
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HI all.
Our next MycetOS meeting will be held next Tuesday (June 22nd).
Meeting Zoom ID: 992-8154-9497 https://uni-sydney.zoom.us/j/99281549497.
Times: Sydney - **9 PM**, Amsterdam - **1 PM**…
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Hello,
I was wondering if there was an automated way for me to change all the names of 'My Compounds'? I have many compounds and manually changing the names of each would be rather tedious.
Than…
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The number of compounds in MassBank is not available anywhere ... we should have basic stats on how many compounds by unique InChIKeys and a number of records without InChIKeys (for instance).
A tot…
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Our latest results in #9 and #7 have given no indication that the cell images are meaningful for predicting chemical effects. There seems to be very little signal in this type of data. We may need t…
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**As a** researcher
**I want** structures to be stored in kekulized form with implicit Hydrogens
**So that** the structures returned by the API will be usable in all chemical toolkits and not be blo…