https://github.com/zhenglz/OnionNet-SFCT environment
487
https://github.com/zhenglz/OnionNet-SFCT environment, not official
base on debian-buster
python version is 3.7.13
Open Babel 2.4.1 -- Sep 2 2019 -- 21:57:37 in conda environment(SFCT)
Open Babel 3.1.0 -- Feb 25 2022 -- 14:09:42 in system environment
use scp and docker exec -it
mv ./id_rsa.pub /root/.ssh/authorized_keys
docker pull hotwa/onionnet_sfct:latest
docker run -itd --name onionnet_sfct -p 56522:22 /bin/bash
ssh [email protected]:56522
cd /OnionNet-SFCT/example/
conda activate SFCT
rm ./scores.dat
python scorer.py -r receptor.pdb -l active_1_result.pdbqt -o scores.dat --model ../data/sfct_std_final.model --ref crystal_ligand.mol2
you will see:
(SFCT) root@7207f067acf7:/OnionNet-SFCT/example# python scorer.py -r receptor.pdb -l active_1_result.pdbqt -o scores.dat --model ../data/sfct_std_final.model --ref crystal_ligand.mol2
20 molecules converted
warning: strange resname ZN5
root@7207f067acf7:/OnionNet-SFCT/example# vim scores.dat
# name pose_index origin_score combined_score sfct RMSD(Angstrom)
CHEMBL606666 0 -8.200 -2.067 4.066 inf
pose_1 1 -8.000 -1.389 5.221 inf
pose_2 2 -7.900 -1.385 5.130 inf
pose_3 3 -7.900 -1.469 4.963 inf
pose_4 4 -7.800 -1.309 5.182 inf
pose_5 5 -7.700 -1.224 5.251 inf
pose_6 6 -7.700 -1.199 5.302 inf
pose_7 7 -7.700 -1.478 4.745 inf
pose_8 8 -7.600 -1.141 5.317 inf
pose_9 9 -7.500 -1.264 4.973 inf
pose_10 10 -7.500 -1.231 5.039 inf
pose_11 11 -7.500 -1.053 5.393 inf
pose_12 12 -7.400 -0.905 5.590 inf
pose_13 13 -7.400 -1.026 5.348 inf
pose_14 14 -7.400 -1.465 4.469 inf
pose_15 15 -7.300 -1.041 5.218 inf
pose_16 16 -7.200 -0.855 5.491 inf
pose_17 17 -7.200 -0.960 5.280 inf
pose_18 18 -7.100 -0.800 5.501 inf
pose_19 19 -7.100 -0.945 5.209 inf
Content type
Image
Digest
Size
4.1 GB
Last updated
over 4 years ago
docker pull hotwa/onionnet_sfct