freitasR

Pinned Repositories

• exprorer

  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation

  Language:C++10

• ABFE_workflow

  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.

  Language:Python00

• acegen-open

  Language models for drug discovery using torchrl

  Language:Python00

• aider

  aider is AI pair programming in your terminal

  Language:Python00

• awesome-nocode-lowcode

  A curated list of awesome nocode and lowcode ressources for building software without code.

  00

• biopandas

  Working with molecular structures in pandas DataFrames

  Language:Python00

• cosolvkit

  CosolvKit is a versatile tool for cosolvent MD preparation and analysis

  Language:Python00

• DeepDockingGUI

  Language:JavaScript00

• DrugEx

  De Novo Drug Design with RNNs and Transformers

  Language:Jupyter Notebook00

• exprorer_msmd

  MSMD (mixed-solvent molecular dynamics) engine and analysis tools

  Language:Python00

freitasR's Repositories