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1. sklearn-sfa sklearn-sfa Public

   Forked from wiskott-lab/sklearn-sfa

   This project provides Slow Feature Analysis as a scikit-learn-style package.

   Python 1

2. BPTI-TICA-waterdynamics BPTI-TICA-waterdynamics Public

   tICA to capture local loop motion. Describes how to analyse loop movement using TICA and how to run PT-Metad using TIC vectors

   Jupyter Notebook 2

3. Classifier-CV-sampling Classifier-CV-sampling Public

   Binary classifier as CV in enhanced sampling

   Jupyter Notebook 2

4. Funnel-metadynamics Funnel-metadynamics Public

   This repo is designed to give initial files to perform Funnel metadynamics as described in the paper Resolving the problem of trapped water in binding cavities: prediction of host–guest binding fre…

   Python 2

5. PAP-review-inputs PAP-review-inputs Public

   How one can use binary classifiers, variational auto-encoder, TICA, PCA, distance and dihedral order parameters as CVs in context of pepsin-like aspartic proteases e.g. BACE1 and plasmepsin-II.

   Jupyter Notebook 4 3

6. Important-programmes Important-programmes Public

   Histogram, bootstrapping and some analyses

   Python 1