[arXiv]
Authors: Gengmo Zhou, Zhifeng Gao, Zhewei Wei, Hang Zheng, Guolin Ke
We revisit the benchmark after simple traditional algorithms beat deep learning methods in conformation generation.
Data
77.980000 1 | |
72.150000 0 | |
70.120000 0 | |
69.240000 0 | |
68.020000 0 | |
67.490000 0 | |
67.230000 0 | |
67.060000 1 | |
66.380000 0 | |
66.360000 0 |
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[arXiv]
Authors: Gengmo Zhou, Zhifeng Gao, Zhewei Wei, Hang Zheng, Guolin Ke
We revisit the benchmark after simple traditional algorithms beat deep learning methods in conformation generation.
Data
#!/usr/bin/env python3 | |
# extract ligand lines from given PDB_CHAIN_LIG triplet | |
# e.g. 1yom_A_P01 | |
import os, sys | |
#"HETATM 4172 CL1 P01 A 1 8.995 -11.569 -2.901 1.00 52.76" | |
# 0 17 21 |
-- Build type is: Release | |
-- The CXX compiler identification is GNU 4.8.5 | |
-- Check for working CXX compiler: /usr/bin/c++ | |
-- Check for working CXX compiler: /usr/bin/c++ - works | |
-- Detecting CXX compiler ABI info | |
-- Detecting CXX compiler ABI info - done | |
-- Detecting CXX compile features | |
-- Detecting CXX compile features - done | |
-- Downloading wigxjpf | |
-- Downloading Eigen3 |
Processing /home/berenger/src/librascal | |
Installing build dependencies: started | |
Installing build dependencies: finished with status 'done' | |
Getting requirements to build wheel: started | |
Getting requirements to build wheel: finished with status 'done' | |
Preparing wheel metadata: started | |
Preparing wheel metadata: finished with status 'done' | |
Requirement already satisfied: matplotlib>=2.0.0 in /home/berenger/usr/miniconda/lib/python3.9/site-packages (from rascal==0.0.0) (3.4.1) | |
Requirement already satisfied: scipy>=1.4.0 in /home/berenger/usr/miniconda/lib/python3.9/site-packages (from rascal==0.0.0) (1.6.3) | |
Requirement already satisfied: numpy>=1.16.0 in /home/berenger/usr/miniconda/lib/python3.9/site-packages (from rascal==0.0.0) (1.20.2) |
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1,[0:7;1:4;2:2;3:1;4:6;5:1;6:1;7:1;8:1;9:1;10:1;11:3;12:1;13:2;14:2;15:1;16:1;17:7;18:1;19:1;20:2;21:3;22:1;23:1;24:1;25:1;26:2;27:1;28:1;29:1;30:1;31:1;32:1] | |
2,[0:6;1:2;2:3;4:3;11:1;12:1;14:3;16:2;17:1;22:1;24:1;33:1;34:1;35:1;36:1;37:2;38:1;39:1;40:1;41:1;42:1;43:1;44:1;45:1;46:1;47:1;48:1;49:1;50:1;51:1;52:1;53:1] | |
3,[0:6;1:6;4:7;14:3;15:1;17:2;19:1;29:2;30:1;37:3;54:1;55:1;56:1;57:1;58:1;59:1;60:1;61:1;62:2;63:1;64:1;65:1;66:1;67:1;68:1] | |
4,[0:6;1:3;2:1;3:1;4:5;14:4;16:1;17:2;21:1;22:1;24:1;25:1;26:1;29:1;63:1;65:2;66:1;68:1;69:1;70:2;71:1;72:1;73:1;74:1;75:1;76:1;77:1;78:1;79:1] | |
5,[0:5;1:2;2:3;4:7;11:1;12:1;14:1;15:1;17:4;18:1;21:1;24:2;25:2;26:1;42:1;44:1;45:1;56:1;75:1;76:1;80:1;81:1;82:1;83:1;84:1;85:1;86:1;87:1;88:1;89:1;90:1;91:1] | |
6,[0:3;1:2;3:1;4:4;11:2;12:1;14:1;17:4;21:2;26:1;29:1;56:1;65:1;70:1;77:2;92:1;93:1;94:1;95:1;96:1;97:1;98:1;99:1;100:1] | |
7,[0:11;1:6;2:4;3:1;4:9;5:1;6:2;7:1;11:2;12:2;17:6;21:4;22:1;24:2;25:1;26:2;47:1;52:1;56:1;93:1;97:2;101:2;102:1;103:1;104:1;105:2;106:2;107:1;108:1] | |
8,[0 |
execve("/home/berenger/.opam/ocaml-base-compiler.4.07.0/bin/ocp-browser", ["ocp-browser"], 0x7ffdea320820 /* 81 vars */) = 0 | |
brk(NULL) = 0x555c6cada000 | |
access("/etc/ld.so.nohwcap", F_OK) = -1 ENOENT (No such file or directory) | |
openat(AT_FDCWD, "/etc/ld.so.cache", O_RDONLY|O_CLOEXEC) = 3 | |
fstat(3, {st_mode=S_IFREG|0644, st_size=191262, ...}) = 0 | |
mmap(NULL, 191262, PROT_READ, MAP_PRIVATE, 3, 0) = 0x7f209a1d2000 | |
close(3) = 0 | |
access("/etc/ld.so.nohwcap", F_OK) = -1 ENOENT (No such file or directory) | |
openat(AT_FDCWD, "/usr/lib/x86_64-linux-gnu/libgtk3-nocsd.so.0", O_RDONLY|O_CLOEXEC) = 3 | |
read(3, "\177ELF\2\1\1\0\0\0\0\0\0\0\0\0\3\0>\0\1\0\0\0P\r\0\0\0\0\0\0"..., 832) = 832 |