Estefania Barreto-Ojeda
Estefania Barreto-Ojeda
## ❓ Questions & Help Hi, since I am interested in contributing to DeepChem, I followed the steps provided in the documentation to install DeepChem [from source with Conda](https://deepchem.readthedocs.io/en/latest/get_started/installation.html#from-source-with-conda). Then,...
## 🐛 Bug Although it's minimal, the commands provided in the [installation from source lightweight guide](https://deepchem.readthedocs.io/en/latest/get_started/installation.html#from-source-lightweight-guide) for additional packages show inaccurate syntax in the pip commands. ## To Reproduce Steps...
This PR fixes #112 using Python 3.8 Changes in this PR includes: - [x] Moved `requirements.txt` to `requirements.yaml` - [x] Added channles and dependencies. - [x] Specified torch version to...
When running `pip install requirements.txt` I get: ``` pip install -r requirements.txt Collecting torch>=1.8.0 Downloading torch-1.12.0-cp39-cp39-manylinux1_x86_64.whl (776.3 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 776.3/776.3 MB 1.8 MB/s eta 0:00:00 Collecting torch-scatter>=2.0.8 Using cached torch_scatter-2.0.9.tar.gz...
Fixes #3766 and entirely fixes #2837 Changes made in this Pull Request: - Updated all references in `references.rst` to BibTex format. - Added references to `references.bib`. - Fixed typos. -...
## Expected behavior ## In docs, the [references](https://github.com/MDAnalysis/mdanalysis/blob/develop/package/doc/sphinx/source/documentation_pages/references.rst) should display citations following the BibTex format. Note: This change was left on purpose given that PR #3663 was getting too large....
Youtube url: https://www.youtube.com/watch?v=FbIyKjOdiI8 Suggested time stamps: 00:00 Welcome! 01:18 Overview. 02:03 Part I: Biological data. 03:13 Complexity of biological data. What makes biological data different? 12:49 Overview ML drug discovery...
## Description This PR fixes #84 by adding AVS benchmarks to the project. ## Changes - [x] Addedn config json file - [x] Added `benchmarks/__init__.py` - [x] Added `membranecurvature.py` benchmark...
Currently, there is no information about the performance of membrane curvature. It would be nice to have a page in the documentation that addresses this matter. Although the idea is...
When calculating `get_z_surface` undefined values in bins inside the embedded element (i.e. protein) may arise since no `z` coordinates populate bins in the grid. Such undefined values spread in the...