CTDancer / Interact

Introduction

This repository is based on lm-design.

Installation

conda create -n AIGP_gj python=3.8 -y
conda activate AIGP_gj

# Install correct pytorch version for existing cuda
# I have succeeded in two versions: 1.13.1+cu117, and 2.0.0+cu118
conda install -y pytorch==1.13.1 pytorch-cuda=11.7 -c pytorch -c nvidia

# Change ./install_auto.sh for correct cuda and pytorch versions
. ./install_auto.sh

Usage

CUDA_VISIBLE_DEVICES=3 python scripts/TadA_Astar_fold.py --protein 14 --keep_best 1500 --queue_size 1500 --iteration 2000000 --heuristic_evolution True --conf_threshold 0.85 --decline_rate 0.999