add optimal databases for each target
83ee1e954e70
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Authored by puckvg on Nov 29 2021, 11:12.

Description

add optimal databases for each target

Details

Committed

puckvg

Nov 29 2021, 11:12

Pushed

puckvg

Nov 29 2021, 11:13

Parents

R11301:361d72e931d5: fix sign of constraint in obj

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puckvg committed R11301:83ee1e954e70: add optimal databases for each target (authored by puckvg).Nov 29 2021, 11:12

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		Path
A		GetCMAmons.ipynb
M		README.md
A	(dir)	amons-qm9/
A		amons-qm9/frag_01_c00001.sdf
A		amons-qm9/frag_02_c00001.sdf
A		amons-qm9/frag_03_c00001.sdf
A		amons-qm9/frag_04_c00001.sdf
A		amons-qm9/frag_05_c00001.sdf
A		amons-qm9/frag_06_c00001.sdf
A		amons-qm9/frag_07_c00001.sdf
A		amons-qm9/frag_08_c00001.sdf
A		amons-qm9/frag_09_c00001.sdf
A		amons-qm9/frag_10_c00001.sdf
A		amons-qm9/frag_11_c00001.sdf
A		amons-qm9/frag_12_c00001.sdf
A		amons-qm9/frag_13_c00001.sdf
A		amons-qm9/frag_14_c00001.sdf
A		amons-qm9/frag_15_c00001.sdf
A		amons-qm9/frag_16_c00001.sdf
A	(dir)	amons-vitc/
A		amons-vitc/frag_01_c00001.sdf
A		amons-vitc/frag_02_c00001.sdf
A		amons-vitc/frag_03_c00001.sdf
A		amons-vitc/frag_04_c00001.sdf
A		amons-vitc/frag_05_c00001.sdf
A		amons-vitc/frag_06_c00001.sdf
A		amons-vitc/frag_07_c00001.sdf
A		amons-vitc/frag_08_c00001.sdf
A		amons-vitc/frag_09_c00001.sdf
A		amons-vitc/frag_10_c00001.sdf
A		amons-vitc/frag_11_c00001.sdf
A		amons-vitc/frag_11_c00002.sdf
A		amons-vitc/frag_12_c00001.sdf
A		amons-vitc/frag_13_c00001.sdf
A		amons-vitc/frag_13_c00002.sdf
A		amons-vitc/frag_14_c00001.sdf
A		amons-vitc/frag_15_c00001.sdf
A		amons-vitc/frag_16_c00001.sdf
A		amons-vitc/frag_17_c00001.sdf
A		amons-vitc/frag_18_c00001.sdf
A		amons-vitc/frag_19_c00001.sdf
A		amons-vitc/frag_19_c00002.sdf
A		amons-vitc/frag_20_c00001.sdf
A		amons-vitc/frag_21_c00001.sdf
A		amons-vitc/frag_22_c00001.sdf
A		amons-vitc/frag_23_c00001.sdf
A		amons-vitc/frag_24_c00001.sdf
A		amons-vitc/frag_25_c00001.sdf
A		amons-vitc/frag_26_c00001.sdf
A		amons-vitc/frag_26_c00002.sdf
A		amons-vitc/frag_27_c00001.sdf
A		amons-vitc/frag_28_c00001.sdf
A		amons-vitc/frag_29_c00001.sdf
A		amons-vitc/frag_30_c00001.sdf
A		amons-vitc/frag_31_c00001.sdf
A		amons-vitc/frag_32_c00001.sdf
A		amons-vitc/frag_33_c00001.sdf
A		amons-vitc/frag_34_c00001.sdf
A		amons-vitc/frag_35_c00001.sdf
A		amons-vitc/frag_36_c00001.sdf
A		amons-vitc/frag_37_c00001.sdf
A		amons-vitc/frag_38_c00001.sdf
A		amons-vitc/frag_39_c00001.sdf
A		amons-vitc/frag_40_c00001.sdf
A		amons-vitc/frag_41_c00001.sdf
A		amons-vitc/frag_42_c00001.sdf
A		amons-vitc/frag_43_c00001.sdf
A		amons-vitc/frag_44_c00001.sdf
A		amons-vitc/frag_45_c00001.sdf
A		amons-vitc/frag_46_c00001.sdf
A		amons-vitc/frag_47_c00001.sdf
A		amons-vitc/frag_48_c00001.sdf
A		amons-vitc/frag_49_c00001.sdf
A		amons-vitc/frag_50_c00001.sdf
A		amons-vitc/frag_51_c00001.sdf
A		amons-vitc/frag_52_c00001.sdf
A		amons-vitc/frag_53_c00001.sdf
A		amons-vitc/frag_54_c00001.sdf
A	(dir)	amons-vitd/
A		amons-vitd/frag_01_c00001.sdf
A		amons-vitd/frag_02_c00001.sdf
A		amons-vitd/frag_03_c00001.sdf
A		amons-vitd/frag_04_c00001.sdf
A		amons-vitd/frag_05_c00001.sdf
A		amons-vitd/frag_06_c00001.sdf
A		amons-vitd/frag_07_c00001.sdf
A		amons-vitd/frag_08_c00001.sdf
A		amons-vitd/frag_09_c00001.sdf
A		amons-vitd/frag_09_c00002.sdf
A		amons-vitd/frag_09_c00003.sdf
A		amons-vitd/frag_10_c00001.sdf
A		amons-vitd/frag_11_c00001.sdf
A		amons-vitd/frag_12_c00001.sdf
A		amons-vitd/frag_13_c00001.sdf
A		amons-vitd/frag_14_c00001.sdf
A		amons-vitd/frag_14_c00002.sdf
A		amons-vitd/frag_14_c00003.sdf
A		amons-vitd/frag_14_c00004.sdf
A		amons-vitd/frag_14_c00005.sdf
A		amons-vitd/frag_14_c00006.sdf
A		amons-vitd/frag_14_c00007.sdf
A		amons-vitd/frag_15_c00001.sdf
A		amons-vitd/frag_15_c00002.sdf
A		amons-vitd/frag_15_c00003.sdf
A		amons-vitd/frag_15_c00004.sdf
A		amons-vitd/frag_15_c00005.sdf
A		amons-vitd/frag_15_c00006.sdf
A		amons-vitd/frag_15_c00007.sdf
A		amons-vitd/frag_15_c00008.sdf
A		amons-vitd/frag_15_c00009.sdf
A		amons-vitd/frag_15_c00010.sdf
A		amons-vitd/frag_15_c00011.sdf
A		amons-vitd/frag_15_c00012.sdf
A		amons-vitd/frag_15_c00013.sdf
A		amons-vitd/frag_15_c00014.sdf
A		amons-vitd/frag_15_c00015.sdf
A		amons-vitd/frag_15_c00016.sdf
A		amons-vitd/frag_15_c00017.sdf
A		amons-vitd/frag_15_c00018.sdf
A		amons-vitd/frag_15_c00019.sdf
A		amons-vitd/frag_15_c00020.sdf
A		amons-vitd/frag_15_c00021.sdf
A		amons-vitd/frag_16_c00001.sdf
A		amons-vitd/frag_17_c00001.sdf
A		amons-vitd/frag_18_c00001.sdf
A		amons-vitd/frag_18_c00002.sdf
A		amons-vitd/frag_19_c00001.sdf
A		amons-vitd/frag_19_c00002.sdf
A		amons-vitd/frag_19_c00003.sdf
A		amons-vitd/frag_20_c00001.sdf
A		amons-vitd/frag_21_c00001.sdf
A		amons-vitd/frag_22_c00001.sdf
A		amons-vitd/frag_22_c00002.sdf
A		amons-vitd/frag_22_c00003.sdf
A		amons-vitd/frag_22_c00004.sdf
A		amons-vitd/frag_23_c00001.sdf
A		amons-vitd/frag_23_c00002.sdf
A		amons-vitd/frag_23_c00003.sdf
A		amons-vitd/frag_24_c00001.sdf
A		amons-vitd/frag_24_c00002.sdf
A		amons-vitd/frag_24_c00003.sdf
A		amons-vitd/frag_24_c00004.sdf
A		amons-vitd/frag_24_c00005.sdf
A		amons-vitd/frag_24_c00006.sdf
A		amons-vitd/frag_24_c00007.sdf
A		amons-vitd/frag_24_c00008.sdf
A		amons-vitd/frag_24_c00009.sdf
A		amons-vitd/frag_24_c00010.sdf
A		amons-vitd/frag_24_c00011.sdf
A		amons-vitd/frag_24_c00012.sdf
A		amons-vitd/frag_24_c00013.sdf
A		amons-vitd/frag_24_c00014.sdf
A		amons-vitd/frag_24_c00015.sdf
A		amons-vitd/frag_25_c00001.sdf
A		amons-vitd/frag_26_c00001.sdf
A		amons-vitd/frag_26_c00002.sdf
A		amons-vitd/frag_26_c00003.sdf
A		amons-vitd/frag_26_c00004.sdf
A		amons-vitd/frag_26_c00005.sdf
A		amons-vitd/frag_26_c00006.sdf
A		amons-vitd/frag_26_c00007.sdf
A		amons-vitd/frag_27_c00001.sdf
A		amons-vitd/frag_27_c00002.sdf
A		amons-vitd/frag_27_c00003.sdf
A		amons-vitd/frag_27_c00004.sdf
A		amons-vitd/frag_27_c00005.sdf
A		amons-vitd/frag_27_c00006.sdf
A		amons-vitd/frag_27_c00007.sdf
A		amons-vitd/frag_27_c00008.sdf
A		amons-vitd/frag_27_c00009.sdf
A		amons-vitd/frag_27_c00010.sdf
A		amons-vitd/frag_27_c00011.sdf
A		amons-vitd/frag_27_c00012.sdf
A		amons-vitd/frag_27_c00013.sdf
A		amons-vitd/frag_27_c00014.sdf
A		amons-vitd/frag_27_c00015.sdf
A		amons-vitd/frag_27_c00016.sdf
A		amons-vitd/frag_27_c00017.sdf
A		amons-vitd/frag_27_c00018.sdf
A		amons-vitd/frag_27_c00019.sdf
A		amons-vitd/frag_27_c00020.sdf
A		amons-vitd/frag_28_c00001.sdf
A		amons-vitd/frag_29_c00001.sdf
A		amons-vitd/frag_30_c00001.sdf
A		amons-vitd/frag_31_c00001.sdf
A		amons-vitd/frag_32_c00001.sdf
A		amons-vitd/frag_33_c00001.sdf
A		amons-vitd/frag_34_c00001.sdf
A		amons-vitd/frag_34_c00002.sdf
A		amons-vitd/frag_35_c00001.sdf
A		amons-vitd/frag_35_c00002.sdf
A		amons-vitd/frag_35_c00003.sdf
A		amons-vitd/frag_36_c00001.sdf
A		amons-vitd/frag_37_c00001.sdf
A		amons-vitd/frag_37_c00002.sdf
A		amons-vitd/frag_37_c00003.sdf
A		amons-vitd/frag_38_c00001.sdf
A		amons-vitd/frag_39_c00001.sdf
A		amons-vitd/frag_39_c00002.sdf
A		amons-vitd/frag_40_c00001.sdf
A		amons-vitd/frag_40_c00002.sdf
A		amons-vitd/frag_40_c00003.sdf
A		amons-vitd/frag_41_c00001.sdf
A		amons-vitd/frag_42_c00001.sdf
A		amons-vitd/frag_42_c00002.sdf
A		amons-vitd/frag_43_c00001.sdf
A		amons-vitd/frag_43_c00002.sdf
A		amons-vitd/frag_44_c00001.sdf
A		amons-vitd/frag_44_c00002.sdf
A		amons-vitd/frag_44_c00003.sdf
A		amons-vitd/frag_44_c00004.sdf
A		amons-vitd/frag_44_c00005.sdf
A		amons-vitd/frag_44_c00006.sdf
A		amons-vitd/frag_44_c00007.sdf
A		amons-vitd/frag_44_c00008.sdf
A		amons-vitd/frag_44_c00009.sdf
A		amons-vitd/frag_44_c00010.sdf
A		amons-vitd/frag_45_c00001.sdf
A		amons-vitd/frag_45_c00002.sdf
A		amons-vitd/frag_45_c00003.sdf
A		amons-vitd/frag_45_c00004.sdf
A		amons-vitd/frag_45_c00005.sdf
A		amons-vitd/frag_46_c00001.sdf
A		amons-vitd/frag_46_c00002.sdf
A		amons-vitd/frag_46_c00003.sdf
A		amons-vitd/frag_47_c00001.sdf
A		amons-vitd/frag_47_c00002.sdf
A		amons-vitd/frag_47_c00003.sdf
A		amons-vitd/frag_47_c00004.sdf
A		amons-vitd/frag_47_c00005.sdf
A		amons-vitd/frag_47_c00006.sdf
A		amons-vitd/frag_47_c00007.sdf
A		amons-vitd/frag_47_c00008.sdf
A		amons-vitd/frag_47_c00009.sdf
A		amons-vitd/frag_47_c00010.sdf
A		amons-vitd/frag_47_c00011.sdf
A		amons-vitd/frag_47_c00012.sdf
A		amons-vitd/frag_47_c00013.sdf
A		amons-vitd/frag_47_c00014.sdf
A		amons-vitd/frag_47_c00015.sdf
A		amons-vitd/frag_48_c00001.sdf
A		amons-vitd/frag_49_c00001.sdf
A		amons-vitd/frag_49_c00002.sdf
A		amons-vitd/frag_49_c00003.sdf
A		amons-vitd/frag_49_c00004.sdf
A		amons-vitd/frag_49_c00005.sdf
A		amons-vitd/frag_49_c00006.sdf
A		amons-vitd/frag_49_c00007.sdf
A		amons-vitd/frag_49_c00008.sdf
A		amons-vitd/frag_49_c00009.sdf
A		amons-vitd/frag_49_c00010.sdf
A		amons-vitd/frag_49_c00011.sdf
A		amons-vitd/frag_49_c00012.sdf
A		amons-vitd/frag_49_c00013.sdf
A		amons-vitd/frag_49_c00014.sdf
A		amons-vitd/frag_50_c00001.sdf
A		amons-vitd/frag_51_c00001.sdf
A		amons-vitd/frag_52_c00001.sdf
A		amons-vitd/frag_52_c00002.sdf
A		amons-vitd/frag_53_c00001.sdf
A		amons-vitd/frag_54_c00001.sdf
A		amons-vitd/frag_55_c00001.sdf
A		amons-vitd/frag_56_c00001.sdf
A		amons-vitd/frag_57_c00001.sdf
A		amons-vitd/frag_58_c00001.sdf
A		amons-vitd/frag_59_c00001.sdf
A		amons-vitd/frag_60_c00001.sdf
A		amons-vitd/frag_61_c00001.sdf
A		amons-vitd/frag_61_c00002.sdf
A		amons-vitd/frag_61_c00003.sdf
A		amons-vitd/frag_62_c00001.sdf
A		amons-vitd/frag_63_c00001.sdf
A		amons-vitd/frag_63_c00002.sdf
A		amons-vitd/frag_64_c00001.sdf
A		amons-vitd/frag_65_c00001.sdf
A		amons-vitd/frag_65_c00002.sdf
A		amons-vitd/frag_66_c00001.sdf
A		amons-vitd/frag_66_c00002.sdf
A		amons-vitd/frag_66_c00003.sdf
A		amons-vitd/frag_67_c00001.sdf
A		amons-vitd/frag_68_c00001.sdf
A		amons-vitd/frag_69_c00001.sdf
A		amons-vitd/frag_69_c00002.sdf
A		amons-vitd/frag_69_c00003.sdf
A		amons-vitd/frag_69_c00004.sdf
A		amons-vitd/frag_69_c00005.sdf
A		amons-vitd/frag_69_c00006.sdf
A		amons-vitd/frag_70_c00001.sdf
A		amons-vitd/frag_70_c00002.sdf
A		amons-vitd/frag_71_c00001.sdf
A		amons-vitd/frag_71_c00002.sdf
A		amons-vitd/frag_71_c00003.sdf
A		amons-vitd/frag_72_c00001.sdf
A		amons-vitd/frag_72_c00002.sdf
A		amons-vitd/frag_72_c00003.sdf
A		amons-vitd/frag_72_c00004.sdf
A		amons-vitd/frag_72_c00005.sdf
A		amons-vitd/frag_73_c00001.sdf
A		amons-vitd/frag_74_c00001.sdf
A		amons-vitd/frag_74_c00002.sdf
A		amons-vitd/frag_75_c00001.sdf
A		amons-vitd/frag_75_c00002.sdf
A		amons-vitd/frag_75_c00003.sdf
A		amons-vitd/frag_75_c00004.sdf
A		amons-vitd/frag_75_c00005.sdf
A		amons-vitd/frag_75_c00006.sdf
A		amons-vitd/frag_75_c00007.sdf
A		amons-vitd/frag_75_c00008.sdf
A		amons-vitd/frag_75_c00009.sdf
A		amons-vitd/frag_75_c00010.sdf
A		amons-vitd/frag_75_c00011.sdf
A		amons-vitd/frag_75_c00012.sdf
A		amons-vitd/frag_75_c00013.sdf
A		amons-vitd/frag_75_c00014.sdf
A		amons-vitd/frag_75_c00015.sdf
A		amons-vitd/frag_75_c00016.sdf
A		amons-vitd/frag_76_c00001.sdf
A		amons-vitd/frag_76_c00002.sdf
A		amons-vitd/frag_76_c00003.sdf
A		amons-vitd/frag_76_c00004.sdf
A		amons-vitd/frag_76_c00005.sdf
A		amons-vitd/frag_76_c00006.sdf
A		amons-vitd/frag_77_c00001.sdf
A		amons-vitd/frag_78_c00001.sdf
A		amons-vitd/frag_78_c00002.sdf
A		amons-vitd/frag_78_c00003.sdf
A		amons-vitd/frag_78_c00004.sdf
A		amons-vitd/frag_78_c00005.sdf
A		amons-vitd/frag_78_c00006.sdf
A		amons-vitd/frag_78_c00007.sdf
A		amons-vitd/frag_78_c00008.sdf
A		amons-vitd/frag_79_c00001.sdf
A		amons-vitd/frag_79_c00002.sdf
A		amons-vitd/frag_80_c00001.sdf
A		amons-vitd/frag_80_c00002.sdf
A		amons-vitd/frag_80_c00003.sdf
A		amons-vitd/frag_80_c00004.sdf
A		amons-vitd/frag_80_c00005.sdf
A		amons-vitd/frag_80_c00006.sdf
A		amons-vitd/frag_80_c00007.sdf
A		amons-vitd/frag_80_c00008.sdf
A		amons-vitd/frag_80_c00009.sdf
A		amons-vitd/frag_80_c00010.sdf
A		amons-vitd/frag_80_c00011.sdf
A		amons-vitd/frag_80_c00012.sdf
A		amons-vitd/frag_80_c00013.sdf
A		amons_data.npz
M		onepass.py
A		targets/.raw.sdf
A		targets/qm9.sdf
A		targets/vitc.sdf
A		targets/vitd.sdf
A		xyz2sdf.ipynb