mqcomplab

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1. MDANCE MDANCE Public

   MDANCE: Hyper-efficient tools to process molecular dynamics simulations.

   Python 147 15

2. bitbirch bitbirch Public

   BitBIRCH clustering algorithm

   Python 134 33

3. bblean bblean Public

   BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries

   Python 133 16

4. iSIM iSIM Public

   Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real …

   Python 65 15

5. MultipleComparisons MultipleComparisons Public

   Python 45 10

6. NAMI NAMI Public

   Large scale chemical space visualization using BBLean clustering based linear maps.

   Python 30 2