jablonkagroup/ACEMol
0.2B
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total number of single bonds | 16.0000 | CC1Cc2cccn2C1
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total number of double bonds | 0.0000 | CC1Cc2cccn2C1
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triple bonds count | 0.0000 | CC1Cc2cccn2C1
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number of quadruple bonds | 0.0000 | CC1Cc2cccn2C1
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quintuple bonds count | 0.0000 | CC1Cc2cccn2C1
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number of hextuple bonds | 0.0000 | CC1Cc2cccn2C1
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number of one and a half bonds | 0.0000 | CC1Cc2cccn2C1
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two and a half bonds count | 0.0000 | CC1Cc2cccn2C1
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total number of three and a half bonds | 0.0000 | CC1Cc2cccn2C1
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total number of four and a half bonds | 0.0000 | CC1Cc2cccn2C1
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total number of five and a half bonds | 0.0000 | CC1Cc2cccn2C1
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aromatic bonds count | 5.0000 | CC1Cc2cccn2C1
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total number of ionic bonds | 0.0000 | CC1Cc2cccn2C1
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number of hydrogen bonds | 0.0000 | CC1Cc2cccn2C1
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number of three-center bonds | 0.0000 | CC1Cc2cccn2C1
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number of dative one-electron bonds | 0.0000 | CC1Cc2cccn2C1
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dative two-electron bonds count | 0.0000 | CC1Cc2cccn2C1
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number of zero-order bonds | 0.0000 | CC1Cc2cccn2C1
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number of bonds | 21.0000 | CC1Cc2cccn2C1
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rotable bonds count | 1.0000 | CC1Cc2cccn2C1
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valence electrons count | 48.0000 | CC1Cc2cccn2C1
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molecular mass | 0.0333 | CC1Cc2cccn2C1
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carbon atoms ratio | 0.4000 | CC1Cc2cccn2C1
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ratio of hydrogen atoms | 0.5500 | CC1Cc2cccn2C1
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nitrogen atoms ratio | 0.0500 | CC1Cc2cccn2C1
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ratio of oxygen atoms | 0.0000 | CC1Cc2cccn2C1
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total number of carbon atoms | 8.0000 | CC1Cc2cccn2C1
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total number of hydrogen atoms | 11.0000 | CC1Cc2cccn2C1
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nitrogen atoms count | 1.0000 | CC1Cc2cccn2C1
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total number of oxygen atoms | 0.0000 | CC1Cc2cccn2C1
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total number of atoms | 20.0000 | CC1Cc2cccn2C1
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number of hydrogen bond acceptors | 1.0000 | CC1Cc2cccn2C1
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hydrogen bond donors count | 0.0000 | CC1Cc2cccn2C1
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first PMI | 0.0006 | CC1Cc2cccn2C1
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second principal moments ratio (PMI) | 0.0005 | CC1Cc2cccn2C1
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third PMI | 0.0006 | CC1Cc2cccn2C1
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the deviation of a surface or object from a perfect sphere | 0.4652 | CC1Cc2cccn2C1
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eccentricity of a molecule | 0.9734 | CC1Cc2cccn2C1
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first normalized principal moments ratio | 0.2293 | CC1Cc2cccn2C1
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second NPR | 0.8102 | CC1Cc2cccn2C1
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radius of gyration of a molecule | 2.0519 | CC1Cc2cccn2C1
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spherocity index of a molecule | 0.1712 | CC1Cc2cccn2C1
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number of unique environments for carbon | 8.0000 | CC1Cc2cccn2C1
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unique canonical hydrogen rankings | 7.0000 | CC1Cc2cccn2C1
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unique canonical nitrogen rankings | 1.0000 | CC1Cc2cccn2C1
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unique canonical oxygen rankings | 0.0000 | CC1Cc2cccn2C1
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unique canonical phosphorus rankings | 0.0000 | CC1Cc2cccn2C1
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unique canonical sulfur rankings | 0.0000 | CC1Cc2cccn2C1
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number of unique environments for fluorine | 0.0000 | CC1Cc2cccn2C1
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unique canonical chlorine rankings | 0.0000 | CC1Cc2cccn2C1
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unique canonical bromine rankings | 0.0000 | CC1Cc2cccn2C1
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unique canonical iodine rankings | 0.0000 | CC1Cc2cccn2C1
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carboxyl group count | 0.0000 | CC1Cc2cccn2C1
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number of CO groups | 0.0000 | CC1Cc2cccn2C1
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ether group count | 0.0000 | CC1Cc2cccn2C1
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alkanol group count | 0.0000 | CC1Cc2cccn2C1
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number of thiol groups | 0.0000 | CC1Cc2cccn2C1
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number of halogen groups | 0.0000 | CC1Cc2cccn2C1
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number of amine groups | 0.0000 | CC1Cc2cccn2C1
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amide group count | 0.0000 | CC1Cc2cccn2C1
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ketone group count | 0.0000 | CC1Cc2cccn2C1
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is carboxyl group present | 0.0000 | CC1Cc2cccn2C1
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does the molecule contain carbonyl group | 0.0000 | CC1Cc2cccn2C1
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is ether group present | 0.0000 | CC1Cc2cccn2C1
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is alkanol group present | 0.0000 | CC1Cc2cccn2C1
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is thiol group present | 0.0000 | CC1Cc2cccn2C1
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is halogen group present | 0.0000 | CC1Cc2cccn2C1
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does the molecule contain amine group | 0.0000 | CC1Cc2cccn2C1
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is amide group present | 0.0000 | CC1Cc2cccn2C1
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is ketone group present | 0.0000 | CC1Cc2cccn2C1
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cyclopropane rings count | 0.0000 | CC1Cc2cccn2C1
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spiropentane rings count | 0.0000 | CC1Cc2cccn2C1
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cyclobutane rings count | 0.0000 | CC1Cc2cccn2C1
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cyclopentane rings count | 0.0000 | CC1Cc2cccn2C1
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furan rings count | 0.0000 | CC1Cc2cccn2C1
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number of thiophene rings | 0.0000 | CC1Cc2cccn2C1
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pyrrole rings count | 0.0000 | CC1Cc2cccn2C1
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number of 2h-pyrrole rings | 0.0000 | CC1Cc2cccn2C1
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number of 3h-pyrrole rings | 0.0000 | CC1Cc2cccn2C1
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number of pyrazole rings | 0.0000 | CC1Cc2cccn2C1
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2h-imidazole rings count | 0.0000 | CC1Cc2cccn2C1
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1,2,3-triazole rings count | 0.0000 | CC1Cc2cccn2C1
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number of 1,2,4-triazole rings | 0.0000 | CC1Cc2cccn2C1
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1,2-dithiole rings count | 0.0000 | CC1Cc2cccn2C1
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1,3-dithiole rings count | 0.0000 | CC1Cc2cccn2C1
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3h-1,2-oxathiole rings count | 0.0000 | CC1Cc2cccn2C1
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number of isoxazole rings | 0.0000 | CC1Cc2cccn2C1
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number of oxazole rings | 0.0000 | CC1Cc2cccn2C1
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thiazole rings count | 0.0000 | CC1Cc2cccn2C1
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number of isothiazole rings | 0.0000 | CC1Cc2cccn2C1
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number of 1,2,3-oxadiazole rings | 0.0000 | CC1Cc2cccn2C1
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number of 1,2,4-oxadiazole rings | 0.0000 | CC1Cc2cccn2C1
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number of 1,2,5-oxadiazole rings | 0.0000 | CC1Cc2cccn2C1
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number of 1,3,4-oxadiazole rings | 0.0000 | CC1Cc2cccn2C1
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1,2,3,4-oxatriazole rings count | 0.0000 | CC1Cc2cccn2C1
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number of 1,2,3,5-oxatriazole rings | 0.0000 | CC1Cc2cccn2C1
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number of 3h-1,2,3-dioxazole rings | 0.0000 | CC1Cc2cccn2C1
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1,2,4-dioxazole rings count | 0.0000 | CC1Cc2cccn2C1
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number of 1,3,2-dioxazole rings | 0.0000 | CC1Cc2cccn2C1
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number of 1,3,4-dioxazole rings | 0.0000 | CC1Cc2cccn2C1
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End of preview. Expand
in Data Studio
ACE-Mol-Pretrain
This collection is pre-trained data used to pre-train ACE-Mol and ACE-Mol-light.
Cite
@article{prastalo2026learning,
title={Beyond Learning on Molecules by Weakly Supervising on Molecules},
author={Gordan Prastalo and Kevin Maik Jablonka},
journal={arXiv preprint arXiv:2602.04696},
year={2026}
}
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Estimated number of rows:
183,832,847