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dptech-corp / Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program
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SDF files fail to run using Ligand Index #69

Open xavierchee opened 9 months ago

xavierchee commented 9 months ago

Hello, i used a file containing SDF file path like the following:

./TEMP_sdf_ligands/Z319894772.sdf ./TEMP_sdf_ligands/Z644871422.sdf ./TEMP_sdf_ligands/Z236962782.sdf ./TEMP_sdf_ligands/Z225356194.sdf ./TEMP_sdf_ligands/Z221152452.sdf ./TEMP_sdf_ligands/Z32845729.sdf ./TEMP_sdf_ligands/Z32879865.sdf ./TEMP_sdf_ligands/Z2793291129.sdf ./TEMP_sdf_ligands/Z2793398822.sdf ./TEMP_sdf_ligands/Z608646848.sdf ./TEMP_sdf_ligands/Z3231330333.sdf ./TEMP_sdf_ligands/Z3231230030.sdf ./TEMP_sdf_ligands/Z1598562232.sdf ./TEMP_sdf_ligands/Z1403323503.sdf ./TEMP_sdf_ligands/Z1262485176.sdf

However, i received the following error.

Scoring function : vina Rigid receptor: ./indata/def.pdbqt Grid center: X -36.01 Y 25.63 Z 67.49 Grid size : X 22 Y 22 Z 22 Grid space : 0.375 Exhaustiveness: 8 CPU: 0 Verbosity: 1

Computing Vina grid ... done. Total ligands: 15 Available Memory = 80804MiB Total Memory = 81228MiB No fragment info, using rigid docking No fragment info, using rigid docking No fragment info, using rigid docking No fragment info, using rigid docking No fragment info, using rigid docking No fragment info, using rigid docking No fragment info, using rigid docking No fragment info, using rigid docking No fragment info, using rigid docking No fragment info, using rigid docking No fragment info, using rigid docking No fragment info, using rigid docking No fragment info, using rigid docking /jobfs/local/slurm/job47382478/slurm_script: line 19: 298 4469 Segmentation fault (core dumped) /fred/oz241/xchee/sandbox_unidock/Uni-Dock-main/unidock/bin/unidock --receptor ./indata/def.pdbqt --ligand_index sdf_ligand_path.txt --center_x -36.01 --center_y 25.63 --center_z 67.49 --size_x 22 --size_y 22 --size_z 22 --dir ./result/def --exhaustiveness 8 --max_step 20 --num_modes 1 --scoring vina --refine_step 3 --seed 5

Can i have some advice on this? Thanks!

caic99 commented 9 months ago

Hi @xavierchee , Which GPU do you use to run the task?

xavierchee commented 9 months ago

NVIDIA A100

If i use this:

!/bin/bash

SBATCH --job-name=unidock

SBATCH --output=unidock.txt

SBATCH --ntasks=1

SBATCH --cpus-per-task=1

SBATCH --ntasks-per-node=1

SBATCH --time=00:05:00

SBATCH --mem-per-cpu=20G

SBATCH --gres=gpu:1

SBATCH --tmp=200G

ml gcc/12.2.0 boost/1.81.0 cuda/12.0.0

ml conda conda activate conda_vs

/fred/oz241/xchee/sandbox_unidock/Uni-Dock-main/unidock/bin/unidock --receptor ./indata/def.pdbqt --ligand ./TEMP_sdf_li gands/Z319894772.sdf --center_x -36.01 --center_y 25.63 --center_z 67.49 --size_x 22 --size_y 22 --size_z 22 --dir ./res ult/def --exhaustiveness 8 --max_step 20 --num_modes 9 --scoring vina --refine_step 3 --seed 5 --max_gpu_memory 10000

it runs but i still get the no fragment found error.

No fragment info, using rigid docking Computing Vina grid ... done. WARNING: At low exhaustiveness, it may be impossible to utilize all CPUs. Performing docking (random seed: 5) ... mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.704 0 0 2 -6.645 5.404 8.731 3 -6.505 4.383 7.992 4 -6.479 2.605 8.607 5 -6.329 4.827 7.372 6 -6.314 4.419 5.919 7 -6.005 2.602 8.867 8 -5.965 4.847 6.089 9 -5.955 3.602 8.157

Thanks

ysyecust commented 9 months ago

Hi @xavierchee there may be some problems with the format of the SDF file. If possible, you can show the content of an SDF file.

kailash-acog commented 9 months ago

My issue is same as what @xavierchee mentioned. Here is the sample sdf file i am passing and it is showing the same error what @xavierchee mentioned. CHEMBL3770724 RDKit 3D

43 45 0 0 0 0 0 0 0 0999 V2000 4.4898 -1.8637 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -0.8765 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 -1.2316 0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.4334 -1.0663 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 1.5257 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2201 2.1346 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 1.2032 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 0.8159 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 0.1594 0.5745 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 0.7912 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9776 -0.1607 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 -1.4272 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 -2.7495 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 -3.8061 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5517 -3.5630 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -2.2629 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 -1.2043 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3868 0.1980 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3077 -0.6114 0.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6376 1.5594 0.7807 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6560 2.5507 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 2.2498 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 -2.4839 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 -1.3655 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -2.4932 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 0.6535 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 2.2856 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 1.2012 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 2.4578 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 3.0385 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 0.3012 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1878 1.7189 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 0.1421 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 1.7003 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 -2.9454 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 -4.8234 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 -4.3945 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 -2.0910 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6228 1.7794 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6769 2.5584 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9885 3.5319 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 2.4994 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 2.8639 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 11 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 17 9 1 0 22 10 1 0 17 12 1 0 1 23 1 0 1 24 1 0 1 25 1 0 4 26 1 0 5 27 1 0 5 28 1 0 6 29 1 0 6 30 1 0 7 31 1 0 7 32 1 0 8 33 1 0 8 34 1 0 13 35 1 0 14 36 1 0 15 37 1 0 16 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 22 42 1 0 22 43 1 0 M END $$$$

ysyecust commented 9 months ago

@xavierchee @kailash-acog Your SDF file is missing the torsion information ”No fragment info, using rigid docking“
Please use this command: https://github.com/dptech-corp/Uni-Dock/blob/83c5b9fd115e0906780330b0be9b0359a2173ecf/unidock_tools/README.md?plain=1#L45

zhengh96 commented 8 months ago

Uni-Dock Tools have been updated. @xavierchee @kailash-acog

Now you can use the following command to do ligand preparation: https://github.com/dptech-corp/Uni-Dock/blob/0f1e30e9bcdd736bc5920f4af54c89a05b396923/unidock_tools/README.md?plain=1#L49

Or you may use the following command to run Uni-Dock with automatically ligand preparing: https://github.com/dptech-corp/Uni-Dock/blob/0f1e30e9bcdd736bc5920f4af54c89a05b396923/unidock_tools/README.md?plain=1#L59

xavierchee commented 8 months ago

Thank you @zhengh96 we will try it out and let u know!

Just a comment,

Thanks!