fastsolv solid solubility predictor
Project description
fastsolv
This directory contains the fastsolv
python package which allows using the trained fastsolv
model for solid solubility prediction.
Run pip install fastsolv
to install it.
Trained model checkpoints will be auto-magically downloaded on your first run of fastsolv
.
fastsolv
is accessible via the command line and as a python module.
- command line: run
fastsolv --help
for usage instructions - python module: import the
fastsolv
predictor withfrom fastsolv import fastsolv
- predictions can then be made by passing apandas.DataFrame
with the columns forsolute_smiles
,solvent_smiles
, andtemperature
.
To manually load fastsolv
models and make predictions using torch
on your own, adapt the code in fastsolv._module
.
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