Comments (6)
The problem with making a conda package are:
- Pinning versions
- For conda-forge rdkit needs to get installed from the rdkit channel.
For now the solution is to distribute cmiles as a docker image.
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We could consider making an environment that has exact pinned versions of dependancies. This will not be accepted on Conda-forge, but still quite useful. We could also put a very simple web front-end on cmiles so that people can ping a server and get an anticipated result.
from cmiles.
We could consider making an environment that has exact pinned versions of dependancies. This will not be accepted on Conda-forge, but still quite useful. We could also put a very simple web front-end on cmiles so that people can ping a server and get an anticipated result.
An environment.yml
file is probably the right way to do that, and you can use this in the Dockerfile
.
from cmiles.
I see rdkit is on conda-forge now.
https://anaconda.org/conda-forge/rdkit.
from cmiles.
Oh, that's really great! It would be good to get this on Conda-forge then. I believe the output contains the RDKit version which is good. We might want some kind of marker that indicated if the current RDKit version is "correct" or not as well.
from cmiles.
I see #29 is a duplicate, although we did not pin the RDKit version on the conda-forge
package
from cmiles.
Related Issues (20)
- Spurious missing stereo warnings
- Fix `has_stereo_defined` for rdkit HOT 1
- Detect overdefined stereo
- conda package HOT 1
- cmiles.utils.to_canonical_label failure HOT 2
- Could get_molecule_ids() support OEMol and RDMol input?
- Standardize molecule support through openforcefield.topology.Molecule?
- Generating a QCSchema JSON from an OEMol?
- WARNING: Proton(s) added/removed
- Generating CMILES ids for an OEMol?
- Hydrogens move and stereochemistry flip when reading qcschema molecule HOT 1
- Failing tests HOT 3
- Better parsing of molecule inputs
- Ideas for future refactor
- Discrepancies in re-generated reference data HOT 1
- How to update reference files for new versions of RDKit
- RDKit 2020.09.3 changes
- OpenEye toolkits 2020.2.0 changes
- Problem when loading TorsionDrive qcmol from QCA HOT 4
- Explicit valence issue with rdkit HOT 5
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