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Name: Hannes Loeffler
Type: User
Company: AstraZeneca
Bio: Lead developer of REINVENT4
Location: Gothenburg, Sweden
Hannes Loeffler's Projects
alchemical-analysis
Developmen branch of the Alchemical Analysis tool
cpptraj
Old analysis routines for cpptraj
fesetup
FESetup for automation of alchemical free energy simulation
fpw-scripts
FreePWING/EPWING dictionaries for edict, enamdict, kanjidic
isim
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 number descriptors.
molprep
PDB reader/writer in C, add hydrogens, etc.
ptraj
Old ptraj from AmberTools13
qion
Hotspot QM/MM-MD program for ions in solution
reinvent
This is a fork of REINVENT 2.0 up to 3.2
reinvent-scoring
reinvent4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
relative-solvation-inputs
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