exmol
- Getting Started
- Change Log
- v3.1.0 (2024-11-21)
- v3.0.3 (2023-06-19)
- v3.0.2 (2023-02-23)
- v3.0.1 (2023-02-02)
- v3.0.0 (2023-01-24)
- v2.2.1 (2022-12-7)
- v2.2.0 (2022-11-3)
- v2.1.1 (2022-6-03)
- v2.1.0 (2022-6-03)
- v2.0.1 (2022-5-31)
- v2.0.0 (2022-5-31)
- v1.1.0 (2022-5-2)
- v1.0.2 (2022-5-2)
- v1.0.1 (2022-4-4)
- v1.0.0 (2022-1-21)
- v0.6.0 (2022-1-17)
- v0.5.2 (2022-1-4)
- v0.5.1 (2021-11-16)
- v0.5.0 (2021-10-26)
- v0.4.1 (2021-09-27)
- v0.4.0 (2021-09-17)
- v0.3.2 (2021-09-02)
- v0.3.1 (2021-08-26)
- v0.3.0 (2021-08-25)
- v0.2.0 (2021-08-14)
- API
add_descriptors()cf_explain()check_multiple_aromatic_rings()clear_descriptors()get_basic_alphabet()lime_explain()merge_text_explains()name_morgan_bit()plot_cf()plot_descriptors()plot_space()rcf_explain()run_chemed()run_custom()run_stoned()sample_space()text_explain()text_explain_generate()DescriptorsExampleinsert_svg()moldiff()plot_space_by_fit()similarity_map_using_tstats()trim()
- Tutorial
- MMACE Paper: Counterfactual Example
- MMACE Paper: Random Forest for Blood-Brain Barrier
- MMACE Paper: Graph Neural Network for HIV Inhibition
- MMACE Paper: Recurrent Neural Network for Predicting Solubility
- LIME paper: Recurrent Neural Network for Solubility Prediciton
- LIME paper: Random Forest for Solubility Prediciton