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GromacsWrapper
GromacsWrapper PublicForked from Becksteinlab/GromacsWrapper
GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, 2016.x, 2018.x, 2019.x…
Python
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LEADD
LEADD PublicForked from UAMCAntwerpen/LEADD
Lamarckian Evolutionary Algorithm for de novo Drug Design
C++
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LSTM_Chem
LSTM_Chem PublicForked from topazape/LSTM_Chem
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
Jupyter Notebook
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QADD
QADD PublicForked from yifang000/QADD
De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment
Python
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