9 max heavy atom fragments respectively
5cc7e9b3d9f7
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Authored by puckvg on Dec 14 2021, 17:16.

Description

changed database sizes to 7/8/9 max heavy atom fragments respectively

Details

Committed

puckvg

Dec 14 2021, 17:16

Pushed

puckvg

Dec 15 2021, 12:03

Parents

R11301:1a514eeaa66c: Added partial molecule penalty

Branches

Unknown

Tags

Unknown

Event Timeline

puckvg committed R11301:5cc7e9b3d9f7: changed database sizes to 7/8/9 max heavy atom fragments respectively (authored by puckvg).Dec 14 2021, 17:16

Changes (662)
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This commit is very large. Load each file individually.

		Path
M		GetCMAmons.ipynb
A	(dir)	amons-vitc/amons/
A		amons-vitc/amons/frag_01_c00001.sdf
A		amons-vitc/amons/frag_02_c00001.sdf
A		amons-vitc/amons/frag_03_c00001.sdf
A		amons-vitc/amons/frag_04_c00001.sdf
A		amons-vitc/amons/frag_05_c00001.sdf
A		amons-vitc/amons/frag_06_c00001.sdf
A		amons-vitc/amons/frag_07_c00001.sdf
A		amons-vitc/amons/frag_08_c00001.sdf
A		amons-vitc/amons/frag_09_c00001.sdf
A		amons-vitc/amons/frag_10_c00001.sdf
A		amons-vitc/amons/frag_11_c00001.sdf
A		amons-vitc/amons/frag_11_c00002.sdf
A		amons-vitc/amons/frag_12_c00001.sdf
A		amons-vitc/amons/frag_13_c00001.sdf
A		amons-vitc/amons/frag_13_c00002.sdf
A		amons-vitc/amons/frag_14_c00001.sdf
A		amons-vitc/amons/frag_15_c00001.sdf
A		amons-vitc/amons/frag_16_c00001.sdf
A		amons-vitc/amons/frag_17_c00001.sdf
A		amons-vitc/amons/frag_18_c00001.sdf
A		amons-vitc/amons/frag_19_c00001.sdf
A		amons-vitc/amons/frag_19_c00002.sdf
A		amons-vitc/amons/frag_20_c00001.sdf
A		amons-vitc/amons/frag_21_c00001.sdf
A		amons-vitc/amons/frag_22_c00001.sdf
A		amons-vitc/amons/frag_23_c00001.sdf
A		amons-vitc/amons/frag_24_c00001.sdf
A		amons-vitc/amons/frag_25_c00001.sdf
A		amons-vitc/amons/frag_26_c00001.sdf
A		amons-vitc/amons/frag_26_c00002.sdf
A		amons-vitc/amons/frag_27_c00001.sdf
A		amons-vitc/amons/frag_28_c00001.sdf
A		amons-vitc/amons/frag_29_c00001.sdf
A		amons-vitc/amons/frag_30_c00001.sdf
A		amons-vitc/amons/frag_31_c00001.sdf
A		amons-vitc/amons/frag_32_c00001.sdf
A		amons-vitc/amons/frag_33_c00001.sdf
A		amons-vitc/amons/frag_34_c00001.sdf
A		amons-vitc/amons/frag_35_c00001.sdf
A		amons-vitc/amons/frag_36_c00001.sdf
A		amons-vitc/amons/frag_37_c00001.sdf
A		amons-vitc/amons/frag_38_c00001.sdf
A		amons-vitc/amons/frag_39_c00001.sdf
A		amons-vitc/amons/frag_40_c00001.sdf
A		amons-vitc/amons/frag_41_c00001.sdf
A		amons-vitc/amons/frag_42_c00001.sdf
A		amons-vitc/amons/frag_43_c00001.sdf
A		amons-vitc/amons/frag_44_c00001.sdf
A		amons-vitc/amons/frag_45_c00001.sdf
A		amons-vitc/amons/frag_46_c00001.sdf
A		amons-vitc/amons/frag_47_c00001.sdf
A		amons-vitc/amons/frag_48_c00001.sdf
A		amons-vitc/amons/frag_49_c00001.sdf
A		amons-vitc/amons/frag_50_c00001.sdf
A		amons-vitc/amons/frag_51_c00001.sdf
A		amons-vitc/amons/frag_52_c00001.sdf
A		amons-vitc/amons/frag_53_c00001.sdf
A		amons-vitc/amons/frag_54_c00001.sdf
A	(dir)	amons-vitc/amons/i-raw/
A		amons-vitc/amons/i-raw/frag_01_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_02_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_03_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_04_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_05_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_06_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_07_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_08_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_09_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_10_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_11_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_11_c00002_raw.sdf
A		amons-vitc/amons/i-raw/frag_12_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_13_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_13_c00002_raw.sdf
A		amons-vitc/amons/i-raw/frag_14_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_15_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_16_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_17_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_18_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_19_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_19_c00002_raw.sdf
A		amons-vitc/amons/i-raw/frag_20_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_21_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_22_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_23_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_24_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_25_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_26_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_26_c00002_raw.sdf
A		amons-vitc/amons/i-raw/frag_27_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_28_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_29_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_30_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_31_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_32_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_33_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_34_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_35_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_36_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_37_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_38_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_39_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_40_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_41_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_42_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_43_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_44_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_45_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_46_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_47_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_48_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_49_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_50_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_51_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_52_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_53_c00001_raw.sdf
A		amons-vitc/amons/i-raw/frag_54_c00001_raw.sdf
A		amons-vitc/amons/map.pkl
A	(dir)	amons-vitd/g9/
A		amons-vitd/g9/frag_01_c00001.sdf
A		amons-vitd/g9/frag_02_c00001.sdf
A		amons-vitd/g9/frag_03_c00001.sdf
A		amons-vitd/g9/frag_04_c00001.sdf
A		amons-vitd/g9/frag_05_c00001.sdf
A		amons-vitd/g9/frag_06_c00001.sdf
A		amons-vitd/g9/frag_07_c00001.sdf
A		amons-vitd/g9/frag_08_c00001.sdf
A		amons-vitd/g9/frag_09_c00001.sdf
A		amons-vitd/g9/frag_09_c00002.sdf
A		amons-vitd/g9/frag_09_c00003.sdf
A		amons-vitd/g9/frag_10_c00001.sdf
A		amons-vitd/g9/frag_11_c00001.sdf
A		amons-vitd/g9/frag_12_c00001.sdf
A		amons-vitd/g9/frag_13_c00001.sdf
A		amons-vitd/g9/frag_14_c00001.sdf
A		amons-vitd/g9/frag_14_c00002.sdf
A		amons-vitd/g9/frag_14_c00003.sdf
A		amons-vitd/g9/frag_14_c00004.sdf
A		amons-vitd/g9/frag_14_c00005.sdf
A		amons-vitd/g9/frag_14_c00006.sdf
A		amons-vitd/g9/frag_14_c00007.sdf
A		amons-vitd/g9/frag_15_c00001.sdf
A		amons-vitd/g9/frag_15_c00002.sdf
A		amons-vitd/g9/frag_15_c00003.sdf
A		amons-vitd/g9/frag_15_c00004.sdf
A		amons-vitd/g9/frag_15_c00005.sdf
A		amons-vitd/g9/frag_15_c00006.sdf
A		amons-vitd/g9/frag_15_c00007.sdf
A		amons-vitd/g9/frag_15_c00008.sdf
A		amons-vitd/g9/frag_15_c00009.sdf
A		amons-vitd/g9/frag_15_c00010.sdf
A		amons-vitd/g9/frag_15_c00011.sdf
A		amons-vitd/g9/frag_15_c00012.sdf
A		amons-vitd/g9/frag_15_c00013.sdf
A		amons-vitd/g9/frag_15_c00014.sdf
A		amons-vitd/g9/frag_15_c00015.sdf
A		amons-vitd/g9/frag_15_c00016.sdf
A		amons-vitd/g9/frag_15_c00017.sdf
A		amons-vitd/g9/frag_15_c00018.sdf
A		amons-vitd/g9/frag_15_c00019.sdf
A		amons-vitd/g9/frag_15_c00020.sdf
A		amons-vitd/g9/frag_15_c00021.sdf
A		amons-vitd/g9/frag_16_c00001.sdf
A		amons-vitd/g9/frag_17_c00001.sdf
A		amons-vitd/g9/frag_18_c00001.sdf
A		amons-vitd/g9/frag_18_c00002.sdf
A		amons-vitd/g9/frag_19_c00001.sdf
A		amons-vitd/g9/frag_19_c00002.sdf
A		amons-vitd/g9/frag_19_c00003.sdf
A		amons-vitd/g9/frag_20_c00001.sdf
A		amons-vitd/g9/frag_21_c00001.sdf
A		amons-vitd/g9/frag_22_c00001.sdf
A		amons-vitd/g9/frag_22_c00002.sdf
A		amons-vitd/g9/frag_22_c00003.sdf
A		amons-vitd/g9/frag_22_c00004.sdf
A		amons-vitd/g9/frag_23_c00001.sdf
A		amons-vitd/g9/frag_23_c00002.sdf
A		amons-vitd/g9/frag_23_c00003.sdf
A		amons-vitd/g9/frag_24_c00001.sdf
A		amons-vitd/g9/frag_24_c00002.sdf
A		amons-vitd/g9/frag_24_c00003.sdf
A		amons-vitd/g9/frag_24_c00004.sdf
A		amons-vitd/g9/frag_24_c00005.sdf
A		amons-vitd/g9/frag_24_c00006.sdf
A		amons-vitd/g9/frag_24_c00007.sdf
A		amons-vitd/g9/frag_24_c00008.sdf
A		amons-vitd/g9/frag_24_c00009.sdf
A		amons-vitd/g9/frag_24_c00010.sdf
A		amons-vitd/g9/frag_24_c00011.sdf
A		amons-vitd/g9/frag_24_c00012.sdf
A		amons-vitd/g9/frag_24_c00013.sdf
A		amons-vitd/g9/frag_24_c00014.sdf
A		amons-vitd/g9/frag_24_c00015.sdf
A		amons-vitd/g9/frag_25_c00001.sdf
A		amons-vitd/g9/frag_26_c00001.sdf
A		amons-vitd/g9/frag_26_c00002.sdf
A		amons-vitd/g9/frag_26_c00003.sdf
A		amons-vitd/g9/frag_26_c00004.sdf
A		amons-vitd/g9/frag_26_c00005.sdf
A		amons-vitd/g9/frag_26_c00006.sdf
A		amons-vitd/g9/frag_26_c00007.sdf
A		amons-vitd/g9/frag_27_c00001.sdf
A		amons-vitd/g9/frag_27_c00002.sdf
A		amons-vitd/g9/frag_27_c00003.sdf
A		amons-vitd/g9/frag_27_c00004.sdf
A		amons-vitd/g9/frag_27_c00005.sdf
A		amons-vitd/g9/frag_27_c00006.sdf
A		amons-vitd/g9/frag_27_c00007.sdf
A		amons-vitd/g9/frag_27_c00008.sdf
A		amons-vitd/g9/frag_27_c00009.sdf
A		amons-vitd/g9/frag_27_c00010.sdf
A		amons-vitd/g9/frag_27_c00011.sdf
A		amons-vitd/g9/frag_27_c00012.sdf
A		amons-vitd/g9/frag_27_c00013.sdf
A		amons-vitd/g9/frag_27_c00014.sdf
A		amons-vitd/g9/frag_27_c00015.sdf
A		amons-vitd/g9/frag_27_c00016.sdf
A		amons-vitd/g9/frag_27_c00017.sdf
A		amons-vitd/g9/frag_27_c00018.sdf
A		amons-vitd/g9/frag_27_c00019.sdf
A		amons-vitd/g9/frag_27_c00020.sdf
A		amons-vitd/g9/frag_28_c00001.sdf
A		amons-vitd/g9/frag_29_c00001.sdf
A		amons-vitd/g9/frag_30_c00001.sdf
A		amons-vitd/g9/frag_31_c00001.sdf
A		amons-vitd/g9/frag_32_c00001.sdf
A		amons-vitd/g9/frag_33_c00001.sdf
A		amons-vitd/g9/frag_34_c00001.sdf
A		amons-vitd/g9/frag_34_c00002.sdf
A		amons-vitd/g9/frag_35_c00001.sdf
A		amons-vitd/g9/frag_35_c00002.sdf
A		amons-vitd/g9/frag_35_c00003.sdf
A		amons-vitd/g9/frag_36_c00001.sdf
A		amons-vitd/g9/frag_37_c00001.sdf
A		amons-vitd/g9/frag_37_c00002.sdf
A		amons-vitd/g9/frag_37_c00003.sdf
A		amons-vitd/g9/frag_38_c00001.sdf
A		amons-vitd/g9/frag_39_c00001.sdf
A		amons-vitd/g9/frag_39_c00002.sdf
A		amons-vitd/g9/frag_40_c00001.sdf
A		amons-vitd/g9/frag_40_c00002.sdf
A		amons-vitd/g9/frag_40_c00003.sdf
A		amons-vitd/g9/frag_41_c00001.sdf
A		amons-vitd/g9/frag_42_c00001.sdf
A		amons-vitd/g9/frag_42_c00002.sdf
A		amons-vitd/g9/frag_43_c00001.sdf
A		amons-vitd/g9/frag_43_c00002.sdf
A		amons-vitd/g9/frag_44_c00001.sdf
A		amons-vitd/g9/frag_44_c00002.sdf
A		amons-vitd/g9/frag_44_c00003.sdf
A		amons-vitd/g9/frag_44_c00004.sdf
A		amons-vitd/g9/frag_44_c00005.sdf
A		amons-vitd/g9/frag_44_c00006.sdf
A		amons-vitd/g9/frag_44_c00007.sdf
A		amons-vitd/g9/frag_44_c00008.sdf
A		amons-vitd/g9/frag_44_c00009.sdf
A		amons-vitd/g9/frag_44_c00010.sdf
A		amons-vitd/g9/frag_45_c00001.sdf
A		amons-vitd/g9/frag_45_c00002.sdf
A		amons-vitd/g9/frag_45_c00003.sdf
A		amons-vitd/g9/frag_45_c00004.sdf
A		amons-vitd/g9/frag_45_c00005.sdf
A		amons-vitd/g9/frag_46_c00001.sdf
A		amons-vitd/g9/frag_46_c00002.sdf
A		amons-vitd/g9/frag_46_c00003.sdf
A		amons-vitd/g9/frag_47_c00001.sdf
A		amons-vitd/g9/frag_47_c00002.sdf
A		amons-vitd/g9/frag_47_c00003.sdf
A		amons-vitd/g9/frag_47_c00004.sdf
A		amons-vitd/g9/frag_47_c00005.sdf
A		amons-vitd/g9/frag_47_c00006.sdf
A		amons-vitd/g9/frag_47_c00007.sdf
A		amons-vitd/g9/frag_47_c00008.sdf
A		amons-vitd/g9/frag_47_c00009.sdf
A		amons-vitd/g9/frag_47_c00010.sdf
A		amons-vitd/g9/frag_47_c00011.sdf
A		amons-vitd/g9/frag_47_c00012.sdf
A		amons-vitd/g9/frag_47_c00013.sdf
A		amons-vitd/g9/frag_47_c00014.sdf
A		amons-vitd/g9/frag_47_c00015.sdf
A		amons-vitd/g9/frag_48_c00001.sdf
A		amons-vitd/g9/frag_49_c00001.sdf
A		amons-vitd/g9/frag_49_c00002.sdf
A		amons-vitd/g9/frag_49_c00003.sdf
A		amons-vitd/g9/frag_49_c00004.sdf
A		amons-vitd/g9/frag_49_c00005.sdf
A		amons-vitd/g9/frag_49_c00006.sdf
A		amons-vitd/g9/frag_49_c00007.sdf
A		amons-vitd/g9/frag_49_c00008.sdf
A		amons-vitd/g9/frag_49_c00009.sdf
A		amons-vitd/g9/frag_49_c00010.sdf
A		amons-vitd/g9/frag_49_c00011.sdf
A		amons-vitd/g9/frag_49_c00012.sdf
A		amons-vitd/g9/frag_49_c00013.sdf
A		amons-vitd/g9/frag_49_c00014.sdf
A		amons-vitd/g9/frag_50_c00001.sdf
A		amons-vitd/g9/frag_51_c00001.sdf
A		amons-vitd/g9/frag_52_c00001.sdf
A		amons-vitd/g9/frag_52_c00002.sdf
A		amons-vitd/g9/frag_53_c00001.sdf
A		amons-vitd/g9/frag_54_c00001.sdf
A		amons-vitd/g9/frag_55_c00001.sdf
A		amons-vitd/g9/frag_56_c00001.sdf
A		amons-vitd/g9/frag_57_c00001.sdf
A		amons-vitd/g9/frag_58_c00001.sdf
A		amons-vitd/g9/frag_59_c00001.sdf
A		amons-vitd/g9/frag_60_c00001.sdf
A		amons-vitd/g9/frag_61_c00001.sdf
A		amons-vitd/g9/frag_61_c00002.sdf
A		amons-vitd/g9/frag_61_c00003.sdf
A		amons-vitd/g9/frag_62_c00001.sdf
A		amons-vitd/g9/frag_63_c00001.sdf
A		amons-vitd/g9/frag_63_c00002.sdf
A		amons-vitd/g9/frag_64_c00001.sdf
A		amons-vitd/g9/frag_65_c00001.sdf
A		amons-vitd/g9/frag_65_c00002.sdf
A		amons-vitd/g9/frag_66_c00001.sdf
A		amons-vitd/g9/frag_66_c00002.sdf
A		amons-vitd/g9/frag_66_c00003.sdf
A		amons-vitd/g9/frag_67_c00001.sdf
A		amons-vitd/g9/frag_68_c00001.sdf
A		amons-vitd/g9/frag_69_c00001.sdf
A		amons-vitd/g9/frag_69_c00002.sdf
A		amons-vitd/g9/frag_69_c00003.sdf
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A		amons-vitd/g9/frag_72_c00004.sdf
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A		amons-vitd/g9/frag_75_c00003.sdf
A		amons-vitd/g9/frag_75_c00004.sdf
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A		amons-vitd/g9/frag_75_c00006.sdf
A		amons-vitd/g9/frag_75_c00007.sdf
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A		amons-vitd/g9/frag_75_c00012.sdf
A		amons-vitd/g9/frag_75_c00013.sdf
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A	(dir)	amons-vitd/g9/i-raw/
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A		amons-vitd/g9/i-raw/frag_15_c00011_raw.sdf
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A		amons-vitd/g9/i-raw/frag_15_c00013_raw.sdf
A		amons-vitd/g9/i-raw/frag_15_c00014_raw.sdf
A		amons-vitd/g9/i-raw/frag_15_c00015_raw.sdf
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A		amons-vitd/g9/i-raw/frag_15_c00017_raw.sdf
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A		amons-vitd/g9/i-raw/frag_18_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_19_c00001_raw.sdf
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A		amons-vitd/g9/i-raw/frag_19_c00003_raw.sdf
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A		amons-vitd/g9/i-raw/frag_22_c00001_raw.sdf
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A		amons-vitd/g9/i-raw/frag_22_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_22_c00004_raw.sdf
A		amons-vitd/g9/i-raw/frag_23_c00001_raw.sdf
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A		amons-vitd/g9/i-raw/frag_23_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_24_c00001_raw.sdf
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A		amons-vitd/g9/i-raw/frag_24_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_24_c00004_raw.sdf
A		amons-vitd/g9/i-raw/frag_24_c00005_raw.sdf
A		amons-vitd/g9/i-raw/frag_24_c00006_raw.sdf
A		amons-vitd/g9/i-raw/frag_24_c00007_raw.sdf
A		amons-vitd/g9/i-raw/frag_24_c00008_raw.sdf
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A		amons-vitd/g9/i-raw/frag_24_c00010_raw.sdf
A		amons-vitd/g9/i-raw/frag_24_c00011_raw.sdf
A		amons-vitd/g9/i-raw/frag_24_c00012_raw.sdf
A		amons-vitd/g9/i-raw/frag_24_c00013_raw.sdf
A		amons-vitd/g9/i-raw/frag_24_c00014_raw.sdf
A		amons-vitd/g9/i-raw/frag_24_c00015_raw.sdf
A		amons-vitd/g9/i-raw/frag_25_c00001_raw.sdf
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A		amons-vitd/g9/i-raw/frag_26_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_26_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_26_c00004_raw.sdf
A		amons-vitd/g9/i-raw/frag_26_c00005_raw.sdf
A		amons-vitd/g9/i-raw/frag_26_c00006_raw.sdf
A		amons-vitd/g9/i-raw/frag_26_c00007_raw.sdf
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A		amons-vitd/g9/i-raw/frag_27_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_27_c00004_raw.sdf
A		amons-vitd/g9/i-raw/frag_27_c00005_raw.sdf
A		amons-vitd/g9/i-raw/frag_27_c00006_raw.sdf
A		amons-vitd/g9/i-raw/frag_27_c00007_raw.sdf
A		amons-vitd/g9/i-raw/frag_27_c00008_raw.sdf
A		amons-vitd/g9/i-raw/frag_27_c00009_raw.sdf
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A		amons-vitd/g9/i-raw/frag_27_c00011_raw.sdf
A		amons-vitd/g9/i-raw/frag_27_c00012_raw.sdf
A		amons-vitd/g9/i-raw/frag_27_c00013_raw.sdf
A		amons-vitd/g9/i-raw/frag_27_c00014_raw.sdf
A		amons-vitd/g9/i-raw/frag_27_c00015_raw.sdf
A		amons-vitd/g9/i-raw/frag_27_c00016_raw.sdf
A		amons-vitd/g9/i-raw/frag_27_c00017_raw.sdf
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A		amons-vitd/g9/i-raw/frag_27_c00020_raw.sdf
A		amons-vitd/g9/i-raw/frag_28_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_29_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_30_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_31_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_32_c00001_raw.sdf
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A		amons-vitd/g9/i-raw/frag_34_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_35_c00001_raw.sdf
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A		amons-vitd/g9/i-raw/frag_35_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_36_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_37_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_37_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_37_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_38_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_39_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_39_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_40_c00001_raw.sdf
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A		amons-vitd/g9/i-raw/frag_40_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_41_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_42_c00001_raw.sdf
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A		amons-vitd/g9/i-raw/frag_43_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_43_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_44_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_44_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_44_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_44_c00004_raw.sdf
A		amons-vitd/g9/i-raw/frag_44_c00005_raw.sdf
A		amons-vitd/g9/i-raw/frag_44_c00006_raw.sdf
A		amons-vitd/g9/i-raw/frag_44_c00007_raw.sdf
A		amons-vitd/g9/i-raw/frag_44_c00008_raw.sdf
A		amons-vitd/g9/i-raw/frag_44_c00009_raw.sdf
A		amons-vitd/g9/i-raw/frag_44_c00010_raw.sdf
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A		amons-vitd/g9/i-raw/frag_45_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_45_c00004_raw.sdf
A		amons-vitd/g9/i-raw/frag_45_c00005_raw.sdf
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A		amons-vitd/g9/i-raw/frag_46_c00003_raw.sdf
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A		amons-vitd/g9/i-raw/frag_47_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_47_c00004_raw.sdf
A		amons-vitd/g9/i-raw/frag_47_c00005_raw.sdf
A		amons-vitd/g9/i-raw/frag_47_c00006_raw.sdf
A		amons-vitd/g9/i-raw/frag_47_c00007_raw.sdf
A		amons-vitd/g9/i-raw/frag_47_c00008_raw.sdf
A		amons-vitd/g9/i-raw/frag_47_c00009_raw.sdf
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A		amons-vitd/g9/i-raw/frag_47_c00015_raw.sdf
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A		amons-vitd/g9/i-raw/frag_49_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_49_c00004_raw.sdf
A		amons-vitd/g9/i-raw/frag_49_c00005_raw.sdf
A		amons-vitd/g9/i-raw/frag_49_c00006_raw.sdf
A		amons-vitd/g9/i-raw/frag_49_c00007_raw.sdf
A		amons-vitd/g9/i-raw/frag_49_c00008_raw.sdf
A		amons-vitd/g9/i-raw/frag_49_c00009_raw.sdf
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A		amons-vitd/g9/i-raw/frag_49_c00011_raw.sdf
A		amons-vitd/g9/i-raw/frag_49_c00012_raw.sdf
A		amons-vitd/g9/i-raw/frag_49_c00013_raw.sdf
A		amons-vitd/g9/i-raw/frag_49_c00014_raw.sdf
A		amons-vitd/g9/i-raw/frag_50_c00001_raw.sdf
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A		amons-vitd/g9/i-raw/frag_52_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_53_c00001_raw.sdf
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A		amons-vitd/g9/i-raw/frag_55_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_56_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_57_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_58_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_59_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_60_c00001_raw.sdf
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A		amons-vitd/g9/i-raw/frag_61_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_61_c00003_raw.sdf
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A		amons-vitd/g9/i-raw/frag_65_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_66_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_66_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_66_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_67_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_68_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_69_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_69_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_69_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_69_c00004_raw.sdf
A		amons-vitd/g9/i-raw/frag_69_c00005_raw.sdf
A		amons-vitd/g9/i-raw/frag_69_c00006_raw.sdf
A		amons-vitd/g9/i-raw/frag_70_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_70_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_71_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_71_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_71_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_72_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_72_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_72_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_72_c00004_raw.sdf
A		amons-vitd/g9/i-raw/frag_72_c00005_raw.sdf
A		amons-vitd/g9/i-raw/frag_73_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_74_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_74_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_75_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_75_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_75_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_75_c00004_raw.sdf
A		amons-vitd/g9/i-raw/frag_75_c00005_raw.sdf
A		amons-vitd/g9/i-raw/frag_75_c00006_raw.sdf
A		amons-vitd/g9/i-raw/frag_75_c00007_raw.sdf
A		amons-vitd/g9/i-raw/frag_75_c00008_raw.sdf
A		amons-vitd/g9/i-raw/frag_75_c00009_raw.sdf
A		amons-vitd/g9/i-raw/frag_75_c00010_raw.sdf
A		amons-vitd/g9/i-raw/frag_75_c00011_raw.sdf
A		amons-vitd/g9/i-raw/frag_75_c00012_raw.sdf
A		amons-vitd/g9/i-raw/frag_75_c00013_raw.sdf
A		amons-vitd/g9/i-raw/frag_75_c00014_raw.sdf
A		amons-vitd/g9/i-raw/frag_75_c00015_raw.sdf
A		amons-vitd/g9/i-raw/frag_75_c00016_raw.sdf
A		amons-vitd/g9/i-raw/frag_76_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_76_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_76_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_76_c00004_raw.sdf
A		amons-vitd/g9/i-raw/frag_76_c00005_raw.sdf
A		amons-vitd/g9/i-raw/frag_76_c00006_raw.sdf
A		amons-vitd/g9/i-raw/frag_77_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_78_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_78_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_78_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_78_c00004_raw.sdf
A		amons-vitd/g9/i-raw/frag_78_c00005_raw.sdf
A		amons-vitd/g9/i-raw/frag_78_c00006_raw.sdf
A		amons-vitd/g9/i-raw/frag_78_c00007_raw.sdf
A		amons-vitd/g9/i-raw/frag_78_c00008_raw.sdf
A		amons-vitd/g9/i-raw/frag_79_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_79_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_80_c00001_raw.sdf
A		amons-vitd/g9/i-raw/frag_80_c00002_raw.sdf
A		amons-vitd/g9/i-raw/frag_80_c00003_raw.sdf
A		amons-vitd/g9/i-raw/frag_80_c00004_raw.sdf
A		amons-vitd/g9/i-raw/frag_80_c00005_raw.sdf
A		amons-vitd/g9/i-raw/frag_80_c00006_raw.sdf
A		amons-vitd/g9/i-raw/frag_80_c00007_raw.sdf
A		amons-vitd/g9/i-raw/frag_80_c00008_raw.sdf
A		amons-vitd/g9/i-raw/frag_80_c00009_raw.sdf
A		amons-vitd/g9/i-raw/frag_80_c00010_raw.sdf
A		amons-vitd/g9/i-raw/frag_80_c00011_raw.sdf
A		amons-vitd/g9/i-raw/frag_80_c00012_raw.sdf
A		amons-vitd/g9/i-raw/frag_80_c00013_raw.sdf
A		amons-vitd/g9/map.pkl
M		onepass.py
A		out_qm9.txt
A		out_vitc.txt
A		qm9_out.txt
A		vitc_out.txt