Suhaib Shekfeh's repositories
gromacs-tutorials
Some GROMACS tutorials using methane and water
awesome-cpp-1
A curated list of awesome C++ frameworks, libraries and software.
solubility
My (small) research project in solubility of drug-like molecules
acpype
OFFICIAL: AnteChamber PYthon Parser interfacE
arpeggio
Calculation of interatomic interactions in molecular structures
chembl_target_predictions
Set of script used by ChEMBL group to generate target predictions
deep-molecular-massspec
Mass Spectrometry for Small Molecules using Deep Learning
DeepEI
Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks
dispensing-errors-manuscript
IPython notebook to accompany dispensing errors manuscript
mandelbulber2
Official repository for Mandelbulber v2
fortnet
Fortnet is a Behler-Parrinello-Neural-Network implementation, written in modern Fortran.
MachineLearning_Notebooks
Jupyter Notebooks demonstrating Machine Learning Methods
plip
Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294
rnnr
rnnr: neural network runner
ruNNer
Train and run neural networks in Python
shekfeh.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
streamlit_cheminfo
streamlit apps for cheminformatics
XaoS
Real-time interactive fractal zoomer