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Hi, could you enable feature generation from smiles strings? This would allow predictions on new molecules and would be quite helpful. Thank you!
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Hi,
is there a way to create a SMARTS out of a MolString that contains for example atom lists? The molString could be sth. like:
MJ191900
8 8 2 0 0 0 0 0 0 …
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https://chem.libretexts.org/Courses/Intercollegiate_Courses/Cheminformatics_OLCC_(2019)
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I downloaded some monomers from a library as JSON. I had added the monomers manually to this library.
The JSON file contained the following where a molfile should be.
`"molfile":"\u003Cdiv ve…
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Hello,
I have a problem with using percieveAtomTypesAndConfigureAtoms(), right after clearAtomConfigurations(). The error only occurs with boron and 4 bonded phosphorus. A NullPointerException is t…
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Hello, dear author:
Thanks to the support of indigo, I have great convenience in dealing with compounds in my work. However, due to the upgrade of working environment, I have to use. net core to de…
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Hi,
thanks for the awesome library! How can I generate targeted peptides using my custom dataset (chembl molecules) ?
Example: Target is some protein and training data consist of compound sm…
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David Wild suggested Bin Chen (U Mich, chenbi12@msu.edu) as a potential EB member. Email thread below, but based on repsonses looks like a good fit
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Great to hear from you. I definitely advocat…
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which features to be decided. will need to look at MP prediction papers and what's freely and easily available.
Try grouping the features into categories based on what they intend to capture, so spec…
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https://github.com/bp-kelley/descriptastorus