-
Hi,
I am trying to repeat this tutorial: https://github.com/MobleyLab/drug-computing/blob/f38a4148e9e70238c88fc8110d95b34688f02838/uci-pharmsci/lectures/SMIRNOFF_simulations/mixture_simulations.ipynb…
-
I think there could be value in creating a separate dataset for pretraining. It would cover the same chemical space as the standard SPICE dataset, but have many more conformations and be computed at …
-
**Summary !!!**
- **BioModel Name**: Zeng2022 - Prediction of molecular properties and drug targets using a self-supervised learning framework
- **BioModel Tag**: fair AIML, Machine learning mo…
-
We are currently trying to validate our series 3 target. @danaklug has done some reading on target validation and we would love some feedback on the definition.
Our definition can be found [here](…
-
* tab_active_transports
* [ ] compartment_type: "COMPARTMENT"
* [ ] membrane: currently "Apical" or "Basolateral" or "BloodBrainBarrier"
* tab_application_types
* [ ] is_formulation_required…
-
Dear Omnipath team,
I would like to know if it is currently possible to access all data in Omnipath using the Cytoscape plugin?
Or will it miss certain interactions when compared to OmnipathR and py…
-
Add a KG subset/extract operation similar to Robot extract.
-
This repository focuses on the installation and use of Gypsum-DL 1.2.1 built by the [durrantlab](https://durrantlab.pitt.edu/durrant-lab-software/). Gypsum-DL is a free, open-source program for prepar…
-
[A method to compare molecule shapes according to Ballester and Richards, http://www.journals.royalsoc.ac.uk/index/W1J4636Q65R74258.pdf]
This should be quite straightforward to implement within Ope…
-
* Ensure the es-lint config matches https://github.com/NCIOCPL/cgov-react-app-playground/blob/develop/.eslintrc.js
* Ensure `npm uninstall --save eslint-config-airbnb eslint-config-prettier eslint-…