javialra97

javialra97's Stars

• ekwan/utilities

  scripts for computational chemistry

  Language:Java34

• jevandezande/qgrep

  Repository for various quantum chemistry program helper scripts

  Language:Python21

• PatWalters/practical_cheminformatics_tutorials

  Practical Cheminformatics Tutorials

  Language:Jupyter Notebook783138

• weisscharlesj/SciCompforChemists

  Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.

  Language:Jupyter Notebook21567

• LQCT/RCDPeaks

  Language:Python71

• LQCT/MDScan

  An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics

  Language:Python153

• LQCT/BitQT

  A Graph-Based Approach to the Quality-Threshold Clustering of Molecular Dynamics

  Language:Python6