[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
François Bérenger UnixJunkie
UnixJunkie
/ fen1.score_labels
Created
April 23, 2024 05:32
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| 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 |
UnixJunkie
/ gist:3500aef09c24fe85d637a2ec528bb453
Created
April 15, 2024 08:33
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| dune build @all | |
| dune build @doc | |
| File "src/batReturn.mli", line 46, characters 3-13: | |
| Warning: Unknown tag '@documents'. | |
| File "src/batReturn.mli", line 46, characters 3-13: | |
| Warning: Paragraph is not allowed in the tags section. | |
| Suggestion: move '@documents' before any tags. | |
| File "src/batEnum.mli", line 499, character 50 to line 501, character 0: | |
| Warning: Blank line is not allowed in '[...]' (code). | |
| File "src/batUnix.mli", line 34, characters 4-14: |
UnixJunkie
/ make doc
Created
June 7, 2023 01:27
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| dune build @all | |
| dune build @doc | |
| File "index.mld": | |
| Warning: Pages (.mld files) should start with a heading. | |
| File "index.mld": | |
| Warning: Pages (.mld files) should start with a heading. | |
| File "index.mld": | |
| Warning: Pages (.mld files) should start with a heading. | |
| File "index.mld": | |
| Warning: Pages (.mld files) should start with a heading. |
UnixJunkie
/ Readme.md
Created
February 21, 2023 00:10
— forked from ZhouGengmo/Readme.md
rdkit-clustering-conformation-generation
UnixJunkie
/ get_lig.py
Created
November 10, 2022 23:46
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| #!/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 |
UnixJunkie
/ cmake then make on CentOS 7.9.2009
Created
June 10, 2022 13:11
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| -- 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 |
UnixJunkie
/ nohup.out for 'pip3 install .' in librascal git checkout on CentOS 7.9.2009
Created
June 10, 2022 13:06
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| 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) |
UnixJunkie
/ kanji_by_frequency.txt
Created
May 29, 2019 07:03
— forked from Kimtaro/kanji_by_frequency.txt
Kanji listed by Kanjidic2 frequency. http://www.edrdg.org/kanjidic/kanjd2index.html
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| 1: 日 | |
| 2: 一 | |
| 3: 国 | |
| 4: 会 | |
| 5: 人 | |
| 6: 年 | |
| 7: 大 | |
| 8: 十 | |
| 9: 二 | |
| 10: 本 |
UnixJunkie
/ example data
Created
April 24, 2019 01:55
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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 |
UnixJunkie
/ gist:13d62fd155b15f2ff4dbc8abe1ae9d6d
Created
January 23, 2019 03:34
strace ocp-browser
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| 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 |
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