Tim Dudgeon
Tim Dudgeon
Would it be possible to do a new release (0.8?) so that new conda packages become available with the changes that have been done over the last year or so?...
- [X] I believe this to be a bug with Open Babel - [ ] This is a feature request ## Environment Information Open Babel version: 3.1.0 Operating system and...
Using the `latest` tag on Docker hub I got into the situation when I was getting this error in the logs: ``` DEBUG:galaxy.containers:config file './config/containers_conf.yml' does not exist, running with...
Some configuration changes (e.g. https://docs.galaxyproject.org/en/master/admin/nginx.html#proxying-galaxy-with-nginx) require modifications to files such as `/etc/nginx/nginx.conf` and `/etc/supervisor/supervisord.conf` but these are outside of the `/export` directory so these changes will not be persisted if...
#55 describes changing the user neo4j runs as in Docker from `root` to `neo4j`. In making this (good) change is seem that the EXTENSION_SCRIPT feature is now broken as the...
When adding hydrogens I'm finding that ASP and GLU are not be handled as I would expect. pdbfixer protein.pdb --add-atoms=all --ph=7 Before: ``` ATOM 245 N ASP A 34 14.618...
The POM file that is present on JCenter declares a dependency on `org.openscience.cdk:cdk-bundle:1.5.13`. It would be better to declare the actual CDK modules that it is dependent on. In my...
I tried to get the MCS search running using the latest CDK 2.3 based on code here: https://github.com/asad/SMSD/blob/master/core/src/test/java/example/MCSSearch.java I hit a problem. Code is essentially like this: ``` IAtomContainer query...
When installing using PIP I'm getting an error saying that no toolkit can be found, even though RDKit has been installed. ``` python -m venv ~/venvs/oddt . ~/venvs/oddt/bin/activate pip install...
The dimensions() function nicely provides lots of information about charts axes and I'm using this to persist settings between sessions. But I find that the orientation of the axis (min...