datamol-io / molfeat

molfeat - the hub for all your molecular featurizers

https://molfeat.datamol.io

datamol-io/molfeat Issues

cannot download model
Updated 6 months ago20
Add a link to how to integrate representation from SAFE
Updated 6 months ago
:question: Support `torch.hub` based featurizers in main package or plugin?
Closed 6 months ago2
Update the collate_fn for PYGGraphTransformer
Closed 6 months ago2
Model Store Error
Closed 7 months ago3
New Release
Closed 7 months ago1
Generate 3D conformers in documentation
Closed 7 months ago4
`device` arg for `PretrainedHFTransformer` doesn't seem to do anything
Closed 7 months ago1
Cannot download pretrained model (GCSFS failed)
Updated 8 months ago14
GPT2-Zinc480M-87M and Roberta-Zinc480M-102M not retrievable
Closed 8 months ago3
Error Handling for Dataframes as input for MolecularTransformer
Closed 9 months ago1
dotenv and transformers are not included as dependencies when installing using pip
Closed 9 months ago2
CPU only version of molfeat
Updated a year ago8
2D descriptors hanging for a long time because of IPC
Closed a year ago
Clarify Installation Requirements to run tests locally
Closed a year ago4
Design / Concept doc as a separate page.
Updated a year ago2
explicit_hydrogens in AdjGraphTransformer has no effect
Closed a year ago3
Drop support for mordred
Closed a year ago2
Sum of input lengths does not equal the length of the input dataset
Closed a year ago2
Remove Mordred artifacts from store
Closed a year ago
Test failure with Pydantic 2.0
Closed a year ago
New featurizer
Closed a year ago6
Improve errors reporting and documentation
Updated a year ago
Request to add a link to Molfeat notebooks for Graphcore IPU
Closed a year ago3
:book: Documentation: Table of Contents navigation doesn't work
Closed a year ago1
Improve Documentation on ModelStore and model registration
Closed a year ago
Change content area width and fix color in nav bar for documentation
Closed a year ago1
Cache not properly set for pretrained transformer
Closed a year ago
Failed to generate ChemGPT embedding from large files.
Closed a year ago2
Hide RDKit smiles parsing errors when using a Cache.
Closed a year ago
Make WeaveFeaturizer faster by caching the Feature definition of atoms.
Closed a year ago
Import path for FPVecTransformer incorrect for current version in documentation example.
Closed a year ago1
Move release process in CI only
Closed a year ago1
GPT models give error using the example code
Closed a year ago4
molfeat references np.float128, which doesn't exist on some platforms
Closed a year ago6
Move docs to `molfeat-docs.datamol.io`
Closed a year ago1
Create a binder to make it easy to interactively explore the basic functionality
Updated a year ago1
Decide on an official register for plugins
Closed a year ago2
Add DOI
Closed a year ago6
pypi deps
Closed a year ago1
`molfeat.store` and `molfeat.plugins` API are not documented yet
Closed a year ago
Match molfeat styling to that of datamol
Closed a year ago
Remove `numpy <1.24` and use graphormer from c-f
Closed a year ago4