Hadrien Mary
Hadrien Mary
Reproduce with the below env.yml file: ```yaml channels: - conda-forge - psi4 dependencies: - python =3.9 - datamol - numpy - scikit-learn - pytorch >=1.10.2 - tqdm - jupyterlab -...
The conda package for osx is still at the 0.2.2 version. See https://anaconda.org/dglteam/dgllife Could you upload the version for 0.2.4? Also, could you consider moving all the dgl package to...
See https://github.com/datamol-org/datamol/blob/013d93012abb7fb309a382d8b3eedaca4c2f4425/datamol/align.py#L107 We should not modify the global behaviour. The best is probably to put back the original value if it has been modified. This is not ideal in when...
- it does not seem to respect the 2D position of the input template. - Under the hood it uses `rdMolAlign.AlignMol` which seems to be for 3D. That could explain...
``` scf.UpdatePropertyCache() Chem.GetSymmSSSR(scf) ``` this is not done by default and can sometime lead to `Pre-condition Violation - RingInfo not initialized` errors.
The current datamol unique id looks like `6cb8a819d03a38a6ed4771d1bbfd899c`. In the future, we might want to rely on other type of hashing such as the soon-to-come in rdkit: https://github.com/rdkit/rdkit/pull/5360 It might...
`dm.scaffold.fuzzy_scaffolding` is quite a powerful function but its output is often hard to understand and also process for downstream task. We could keep backward compat by keeping `dm.scaffold.fuzzy_scaffolding` and propose...
I am trying to create a 3D-5D viewer to display 2D images with some sliders to navigate along other dimensions such as time, channel and z. To update the image...
What would be the best approach to be able to draw some ROIs (rectangle, oval, polygon, polyline) to a 2D image? Do such tools already exist or can they be...
The license file should be included in the pypi package so it can be used during the conda build process instead of copying the license file manually. See https://github.com/conda-forge/staged-recipes/pull/13440