JohnMommers
Analytical chemist, interested in Chromatography, Mass Spectrometry, Data Processing, Python and Machine-Learning.
DSMNetherlands
Pinned Repositories
asap_02
ASAP data processing
asap_03
asap data processing
ASAP_Processing
ASAP_streamlit
Data processing ASAP MS data
Calculate-All-RDKIT-Descriptors
Calculate all (208) RDKit descriptors.
Education-Classify-images-of-clothing
FILTER-MS-DATAFRAME
Filter MS DataFrame on elements and number of elements.
hello-world
My first repository.
SMILES_TO_SELFIES
Convert SMILES to SELFIES which can be used as direct input for ML models.
X-ECFP-y-Multiple-values-MultitaskClassifier
Template X=ECFP fingerprint and y=multiple values. Model is a MultitaskClassifier
JohnMommers's Repositories
JohnMommers/SMILES_TO_SELFIES
Convert SMILES to SELFIES which can be used as direct input for ML models.
JohnMommers/Calculate-All-RDKIT-Descriptors
Calculate all (208) RDKit descriptors.
JohnMommers/X-ECFP-y-Multiple-values-MultitaskClassifier
Template X=ECFP fingerprint and y=multiple values. Model is a MultitaskClassifier
JohnMommers/asap_02
ASAP data processing
JohnMommers/asap_03
asap data processing
JohnMommers/ASAP_Processing
JohnMommers/ASAP_streamlit
Data processing ASAP MS data
JohnMommers/Education-Classify-images-of-clothing
JohnMommers/FILTER-MS-DATAFRAME
Filter MS DataFrame on elements and number of elements.
JohnMommers/hello-world
My first repository.
JohnMommers/Import-RDKIT-and-select-VERSION
Import RDKIT and select the version (in case of issues with newer versions)
JohnMommers/Molecular-Formula-Elemental-Filter
A function to check if a molecular formula only contains the given elements.
JohnMommers/Molecular-formula-to-dictionary
A function to convert a molecular formula to a dictionary.
JohnMommers/Streamlit_Test
Streamlit Test
JohnMommers/Streamlit_Test_1
JohnMommers/Streamlit_Test_2
Streamlit
JohnMommers/Streamlit_Test_3
test
JohnMommers/Template-DC-RK-CP
Template for importing and installing Deepchem, Rdkit and Cirpy.
JohnMommers/X-GrapConv-y-One-Value
Template for X=GraphConv and y=one value
JohnMommers/X-GraphConv-y-One-value-Example-HILIC
Example of template: GraphConv One value: Prediction of retention times for HILIC