Pinned Repositories
acpype
OFFICIAL: AnteChamber PYthon Parser interfacE
arpeggio
Calculation of interatomic interactions in molecular structures
awesome-cpp-1
A curated list of awesome C++ frameworks, libraries and software.
cdk
The Chemistry Development Kit
chembl_target_predictions
Set of script used by ChEMBL group to generate target predictions
gromacs-tutorials
Some GROMACS tutorials using methane and water
MachineLearning_Notebooks
Jupyter Notebooks demonstrating Machine Learning Methods
solubility
My (small) research project in solubility of drug-like molecules
shekfeh's Repositories
shekfeh/gromacs-tutorials
Some GROMACS tutorials using methane and water
shekfeh/awesome-cpp-1
A curated list of awesome C++ frameworks, libraries and software.
shekfeh/MachineLearning_Notebooks
Jupyter Notebooks demonstrating Machine Learning Methods
shekfeh/solubility
My (small) research project in solubility of drug-like molecules
shekfeh/acpype
OFFICIAL: AnteChamber PYthon Parser interfacE
shekfeh/arpeggio
Calculation of interatomic interactions in molecular structures
shekfeh/cdk
The Chemistry Development Kit
shekfeh/chembl_target_predictions
Set of script used by ChEMBL group to generate target predictions
shekfeh/deep-molecular-massspec
Mass Spectrometry for Small Molecules using Deep Learning
shekfeh/DeepEI
Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks
shekfeh/dispensing-errors-manuscript
IPython notebook to accompany dispensing errors manuscript
shekfeh/dotfiles
Some of my configuration.
shekfeh/mandelbulber2
Official repository for Mandelbulber v2
shekfeh/mymoldb
Automatically exported from code.google.com/p/mymoldb
shekfeh/Pyro4
Pyro 4.x - Python remote objects
shekfeh/fortnet
Fortnet is a Behler-Parrinello-Neural-Network implementation, written in modern Fortran.
shekfeh/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
shekfeh/rnnr
rnnr: neural network runner
shekfeh/ruNNer
Train and run neural networks in Python
shekfeh/shekfeh.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
shekfeh/streamlit_cheminfo
streamlit apps for cheminformatics
shekfeh/XaoS
Real-time interactive fractal zoomer