Grid-based molecular modeling library
Project description
molgrid can be used to generate several types of tensors from input molecules, most uniquely three-dimensional voxel grids. Input can be specified fairly flexibly, with native support for numpy arrays and torch tensors as well as major molecular file formats via OpenBabel. Output generation has several options that facilitate obtaining good performance from machine learning algorithms, including features like data augmentation and resampling.
Project details
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Filename, size | File type | Python version | Upload date | Hashes |
---|---|---|---|---|
Filename, size molgrid-0.2.1-py3-none-manylinux1_x86_64.whl (20.3 MB) | File type Wheel | Python version py3 | Upload date | Hashes View |
Close
Hashes for molgrid-0.2.1-py3-none-manylinux1_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 53d3f7d6a919f96f5826b0474a070b52caeb78764a105a8a4a275db5bc419980 |
|
MD5 | eb7bb6e2f130ebea38328eee4c22bf45 |
|
BLAKE2-256 | 34686db92e25ea47a71063c5248a77eb2e2c6f97eb62b6087f38dc7a67aad5b2 |