Spaces:

simonduerr
/

diffdock

Sleeping

diffdock / examples /6moa_ligand.sdf

Simon Duerr

fix:zip file path, memory consumption, feat: surface toggle, 6moa example

0fc2f31 about 2 years ago

2.63 kB


	RDKit 3D

	30 35 0 0 0 0 0 0 0 0999 V2000
	6.2968 58.1936 -6.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
	5.1035 58.8201 -6.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
	3.7958 58.4707 -6.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
	2.7073 59.0722 -5.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
	2.9189 60.0304 -4.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
	4.2268 60.3805 -4.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
	5.3090 59.7770 -5.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
	6.6607 60.1383 -4.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
	7.3183 61.1933 -5.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
	8.5883 61.5725 -5.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
	9.2881 60.8940 -4.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
	8.6560 59.8464 -3.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
	7.3711 59.4625 -3.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
	7.0027 58.4275 -3.0563 N 0 0 0 0 0 0 0 0 0 0 0 0
	8.0627 58.1502 -2.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
	9.0581 59.0122 -2.5200 N 0 0 0 0 0 0 0 0 0 0 0 0
	8.1493 57.0716 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
	9.5766 56.5796 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
	8.8832 57.3389 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
	9.2291 62.6963 -5.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
	9.7347 63.8265 -5.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
	10.2222 64.5824 -6.1570 N 0 0 0 0 0 0 0 0 0 0 0 0
	10.0372 63.9781 -7.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
	9.4349 62.8237 -7.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
	9.0345 61.8184 -8.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
	9.6965 64.0557 -3.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
	4.4459 61.3389 -3.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
	3.3642 61.9433 -2.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
	2.0968 61.5645 -3.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
	1.8948 60.6282 -4.3295 N 0 0 0 0 0 0 0 0 0 0 0 0
	1 2 1 0
	2 3 2 0
	3 4 1 0
	4 5 2 0
	5 6 1 0
	6 7 2 0
	7 8 1 0
	8 9 2 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
	15 17 1 0
	17 18 1 0
	18 19 1 0
	10 20 1 0
	20 21 1 0
	21 22 2 0
	22 23 1 0
	23 24 1 0
	24 25 1 0
	21 26 1 0
	6 27 1 0
	27 28 2 0
	28 29 1 0
	29 30 2 0
	7 2 1 0
	30 5 1 0
	13 8 1 0
	16 12 1 0
	19 17 1 0
	24 20 2 0
	M END
	$$$$