John Mommers's repositories
SMILES_TO_SELFIES
Convert SMILES to SELFIES which can be used as direct input for ML models.
Calculate-All-RDKIT-Descriptors
Calculate all (208) RDKit descriptors.
X-ECFP-y-Multiple-values-MultitaskClassifier
Template X=ECFP fingerprint and y=multiple values. Model is a MultitaskClassifier
asap_02
ASAP data processing
asap_03
asap data processing
ASAP_streamlit
Data processing ASAP MS data
FILTER-MS-DATAFRAME
Filter MS DataFrame on elements and number of elements.
hello-world
My first repository.
Import-RDKIT-and-select-VERSION
Import RDKIT and select the version (in case of issues with newer versions)
Molecular-Formula-Elemental-Filter
A function to check if a molecular formula only contains the given elements.
Molecular-formula-to-dictionary
A function to convert a molecular formula to a dictionary.
Streamlit_Test
Streamlit Test
Streamlit_Test_2
Streamlit
Streamlit_Test_3
test
Template-DC-RK-CP
Template for importing and installing Deepchem, Rdkit and Cirpy.
X-GrapConv-y-One-Value
Template for X=GraphConv and y=one value
X-GraphConv-y-One-value-Example-HILIC
Example of template: GraphConv One value: Prediction of retention times for HILIC