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The recent [brilliant results](https://github.com/OpenSourceMalaria/Series3/issues/14#issuecomment-605044400) have identified OSM-S-106 as a potent inhibitor of PfηCA (Ki of 2.2 nM ) with useful selec…
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I am having trouble building NAMD with both intel and foss toolchain. Does anyone know how to fix this.
```
[hpcswadm@amrndhl1157 NAMD]$ cat NAMD-2.12-intel-2017.01.eb
name = 'NAMD'
version = '2.…
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Below we consider new names for what to date we have been calling 'Sequence-Level Variation' vs 'Post-Sequence Variation', and for what to date we have been calling 'Precise Variation' vs 'Bucket Vari…
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Hi - Sorry this is not really an issue, but more of an attempt to make contact.
Very nice to discover this module. I hope too try it out soon. I've been working on [JuLIP](https://github.com/libAtom…
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As noted in #6... We punted on JSmol. Either identify some other 3rd-party library that meets the needs of Molecule Polarity (and future chem sims?) or develop a custom library. If developing a cust…
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- Discussed the features of Two.js and p5.js with Zac and determined p5 would work better for this project
- Discussed potential layouts of the website with Austin, and the web-centered features it c…
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Figure out how to configure Sphinx to re-arrange order of documentation in API.
Currently the API documentation puts things in the same order as the source code, which itself is not easy to change …
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# Set parameters
read_data
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__ISSUE__
What types of issues do we want to check molecules for before submitting as part of a dataset? Maybe it would be best to separate these into a major and minor with major issues like undefin…
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As of earlier this year, [`bpy`](https://pypi.org/project/bpy/) can now be installed from pip and is officially supported and maintained by the Blender developers.
Because of this, [`molecularnodes…