-
Hello,
My name is Jamie Lincoff, I'm a graduate student working in the Teresa Head-Gordon lab at Berkeley. I've been using OpenMM to develop an enhanced sampling method called cool walking. We're qui…
-
**Is your feature request related to a problem? Please describe.**
This is maybe more of a question than a feature request - but it could turn into one.
I saw you've got one of two files in the re…
-
Currently, POVME3 only supports Python 2. Given Python 2 will no longer be supported in 2020, it would be helpful to update POVME3 to Python 3.
Is there any work in this direction? Would the mainta…
-
Ron Caspi (ron.caspi@sri.com) has done an analysis and finds 2188 EC terms are missing from the EC2GO mapping file. This number includes some classes and subclasses, e.g. EC-5.99. There are 2111 com…
-
System specs:
Ubuntu 20.04,
Python 3.7
rdkit latest from conda.
The code is as follows:
```
results = Draw.MolsToGridImage(
self.hits[:k + 1], molsPerRow=2, subImgSize=…
-
would be nice to link to some papers/further resources
-
# Open TODO list
A collection of tasks to improve bioSyntax. Feel free to tackle any of these if you'd like to pitch in. If there's no name/ID beside a task, it's open :+1: If there's a name, find t…
-
https://scholar.google.com/intl/en/scholar/inclusion.html
-
**Describe the issue.**
The original and current thematic focus of this list is the application of machine learning methods to the domain of atomistic simulation. These include molecular modeling, …
-
Hi,
I have tried to install the new version of the package using:
devtools::install_github("MarioniLab/DropletUtils")
and got the following error:
ERROR: compilation failed for package ‘Dro…