maranasgroup / kcat-km

Predictive models for estimating kcat and km of enzymes from sequence/structure information

kcat-km

Predictive models for estimating kcat and km of enzymes from sequence/structure information

eci-conf-2022

Models to reproduce results for eci conf 2022 poster

AICHE-2022

Models for kcat model presented at AICHE 2022 annual meeting

Requirements (all found in pip)

• tensorflow 2 above
• rdkit-pypi
• pandas
• datetime
• tqdm
• numpy

To perform prediction on sample inputs (input.csv) run,

python predict.py input.csv output_km.csv km_model/ KM python predict.py input.csv output_kcat.csv kcat_model/ KCAT