https://github.com/rmeli/gnina-casf2016

Evaluation of GNINA on CASF-2016 benchmark
https://github.com/rmeli/gnina-casf2016

Last synced: 3 months ago
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Evaluation of GNINA on CASF-2016 benchmark

• Host: GitHub
• URL: https://github.com/rmeli/gnina-casf2016
• Owner: RMeli
• Created: 2021-08-25T12:24:30.000Z (almost 4 years ago)
• Default Branch: main
• Last Pushed: 2021-09-01T11:19:23.000Z (almost 4 years ago)
• Last Synced: 2025-02-01T05:26:06.140Z (5 months ago)
• Language: R
• Size: 1.26 MB
• Stars: 0
• Watchers: 2
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# Evaluation of GNINA on CASF-2016 Benchmark

## Reproducibility

### Signularity

```bash

cd singularity

sudo singularity build gnina.sif gnina.def

```

### Python

```dotnetcli

conda env create -f conda.yaml

conda activate gnina-casf

```