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篇文章 · 138 代码文件 · 148 PDF 文档 · 28
AI for Chemistry python 更新于 2023-11-13

cosmo_to_s_profile_ver_1.1.1.py

cosmo_to_s_profile_ver_1.1.1.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/2025_COSMO/data/s-profiles-all/List-9/cosmo_to_s_profile_ver_1.1.1.py).

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AI for Chemistry python 更新于 2024-03-20

area.py

area.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/2025_COSMO/data/s-profiles-all/area_volume-org/area.py).

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AI for Chemistry python 更新于 2024-06-27

area_volume.py

area_volume.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/2025_COSMO/data/s-profiles-all/area_volume-org/area_volume.py).

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AI for Chemistry python 更新于 2024-06-27

volume.py

volume.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/2025_COSMO/data/s-profiles-all/area_volume-org/volume.py).

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AI for Chemistry python 更新于 2024-04-26

check_final_CID.py

check_final_CID.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/2025_COSMO/data/s-profiles-all/check/check_final_CID.py).

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AI for Chemistry python 更新于 2024-03-20

check_for_CID.py

check_for_CID.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/2025_COSMO/data/s-profiles-all/check/check_for_CID.py).

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AI for Chemistry python 更新于 2024-06-25

cosmo.py

cosmo.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/2025_COSMO/data/s-profiles-all/check/cosmo.py).

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AI for Chemistry python 更新于 2023-11-13

cosmo_to_s_profile_ver_1.1.1.py

cosmo_to_s_profile_ver_1.1.1.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/2025_COSMO/data/s-profiles-all/name_mol_gjf_cosmo/123/cosmo_to_s_profile_ver_1.1.1.py).

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AI for Chemistry python 更新于 2024-03-20

name_to_mol.py

name_to_mol.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/2025_COSMO/data/s-profiles-all/name_mol_gjf_cosmo/123/name_to_mol.py).

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AI for Chemistry python 更新于 2023-11-12

process_gjf.py

process_gjf.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/2025_COSMO/data/s-profiles-all/name_mol_gjf_cosmo/123/process_gjf.py).

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AI for Chemistry python 更新于 2023-11-13

cosmo_to_s_profile_ver_1.1.1.py

cosmo_to_s_profile_ver_1.1.1.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/2025_COSMO/data/s-profiles-all/name_mol_gjf_cosmo/cosmo_to_s_profile_ver_1.1.1.py).

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AI for Chemistry python 更新于 2024-03-20

name_to_mol.py

name_to_mol.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/2025_COSMO/data/s-profiles-all/name_mol_gjf_cosmo/name_to_mol.py).

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AI for Chemistry python 更新于 2023-11-12

process_gjf.py

process_gjf.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/2025_COSMO/data/s-profiles-all/name_mol_gjf_cosmo/process_gjf.py).

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AI for Chemistry python 更新于 2024-05-19

cosmo_to_s_profile_ver_1.1.1.py

cosmo_to_s_profile_ver_1.1.1.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/2025_COSMO/data/s-profiles-all/s-profile-opt-b3lyp/cosmo_to_s_profile_ver_1.1.1.py).

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AI for Chemistry python 更新于 2026-03-27

diagnostic_prediction.py

diagnostic_prediction.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/2025_COSMO/grouping/code/diagnostic_prediction.py).

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AI for Chemistry python 更新于 2025-11-20

name_to_mol.py

name_to_mol.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/2025_COSMO/mol_to_cosmo/name_to_mol.py).

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AI for Chemistry python 更新于 2023-11-12

process_gjf.py

process_gjf.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/2025_COSMO/mol_to_cosmo/process_gjf.py).

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AI for Chemistry python 更新于 2023-11-13

cosmo_to_s_profile_ver_1.1.1.py

cosmo_to_s_profile_ver_1.1.1.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/code/2025_COSMO/data/s-profiles-all/List-9/cosmo_to_s_profile_ver_1.1.1.py).

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AI for Chemistry python 更新于 2024-03-20

area.py

area.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/code/2025_COSMO/data/s-profiles-all/area_volume-org/area.py).

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AI for Chemistry python 更新于 2024-06-27

area_volume.py

area_volume.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/code/2025_COSMO/data/s-profiles-all/area_volume-org/area_volume.py).

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AI for Chemistry python 更新于 2024-06-27

volume.py

volume.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/code/2025_COSMO/data/s-profiles-all/area_volume-org/volume.py).

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AI for Chemistry python 更新于 2024-04-26

check_final_CID.py

check_final_CID.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/code/2025_COSMO/data/s-profiles-all/check/check_final_CID.py).

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AI for Chemistry python 更新于 2024-03-20

check_for_CID.py

check_for_CID.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/code/2025_COSMO/data/s-profiles-all/check/check_for_CID.py).

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AI for Chemistry python 更新于 2024-06-25

cosmo.py

cosmo.py — python source code from the AI for Chemistry learning materials (AI for Chemistry/code/2025_COSMO/data/s-profiles-all/check/cosmo.py).

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