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Hi,
In the paper about Waterkit, at the "Structure preparation" section, it reads
"Crystallographic water molecules and Amber nonstandard residues were removed from the receptor, while ions were k…
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**Describe the bug**
After loading in molecules from the MiniDrugBank.sdf, I noticed that using either the RDKit or OpenEye toolkit wrappers resulted in subtly different Molecule representations in a…
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This is a thread to discuss the creation of a tutorial showing how to implement free-energy perturbation using a network, e.g. generated by LOMAP, within BioSimSpace.
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The gromacs topology supports the so called `[intermolecular_interactions]`
https://manual.gromacs.org/documentation/2019-rc1/reference-manual/topologies/topology-file-formats.html#id35
Which desc…
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I'm asking for advice, and potential solutions, for **a twitter bot that is able to tweet out pictures of molecules** to catch the eyes of chemists who may own related structures or know how to make t…
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is:issue is:open How to evaluate the train model ? SOS
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It seems that always the same molecule is found when choosing `num_molecules > 1`.
Can easily be reproduced, taking the [default config](https://github.com/grimme-lab/MindlessGen/blob/main/mindless…
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In response to https://github.com/ramnathv/htmlwidgets/issues/192, a sketcher canvas should be made.
I pencilled out a sketcher but for some reason the toolbar is not working. Not sure why. I need t…
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Context: see #41 and #42.
**Open Source Mycetoma Seeks New, Inexpensive Medicines to Treat a Neglected Tropical Disease**
Mycetoma is a fungal skin infection that blights the lives of thousands …
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Dear bespoke fit devs,
### Setup and how to reproduce
Ubuntu 18.04 LTS
Installation was the working consensus out of #183 , where psi4 version 1.6 was installed from the psi4 channel instead of…