csmnps

Pinned Repositories

autofragdiff
Language:Python00
BayesianOptimization_DrugDiscovery
ProbabilisticAI_CBB_ETHZ_task3
Language:Python00
chem
00
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, all with the same Python code) into python scripts.
Language:Python00
LEADD
Lamarckian Evolutionary Algorithm for de novo Drug Design
Language:C++00
LSTM_Chem
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
Language:Jupyter Notebook00
LUNA
Language:Jupyter Notebook00
MDM
MDM
Language:Python00
oddt
Open Drug Discovery Toolkit
Language:Python00
QADD
De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment
Language:Python00

csmnps's Repositories

csmnps/BayesianOptimization_DrugDiscovery
ProbabilisticAI_CBB_ETHZ_task3
csmnps/MDM
MDM
csmnps/autofragdiff
csmnps/LUNA
csmnps/QADD
De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment
csmnps/LEADD
Lamarckian Evolutionary Algorithm for de novo Drug Design
csmnps/LSTM_Chem
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
csmnps/oddt
Open Drug Discovery Toolkit
csmnps/chem
csmnps/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, all with the same Python code) into python scripts.