generates low-energy conformers from SMILES/SDF: 3D generation
active 2023-08-26 → 2026-08-18 (UTC)
Activity over time
Daily event counts in the loaded window
Line chart, 1089 days from 2023-08-26 to 2026-08-18. Pushes: 102 total, peak 11 in a day. Pull requests: 37 total, peak 4 in a day. Issues: 41 total, peak 6 in a day. Comments: 82 total, peak 10 in a day. Stars: 80 total, peak 2 in a day.
- Pushes
- Pull requests
- Issues
- Comments
- Stars
Stars, PRs, issues and forks are under-captured in the later part of this window. GH Archive progressively stopped capturing non-push events during 2026 — −95% or worse by the end of the window. Every series here except Pushes fades for that reason, so a decline above reflects the archive, not this repository. Pushes stay reliable throughout, so read them, and the contributor counts derived from them, as the real signal. Data health has the measurements.
Top contributors
Pushes, PRs, issues, reviews and comments — stars and forks excluded, so this is contribution rather than popularity
| Contributor | Contributions | Pushes | PRs | Comments |
|---|---|---|---|---|
| LiuCMU | 143 | 59 | 29 | 45 |
| isayev | 52 | 40 | 1 | 5 |
| xiaolinpan | 10 | 0 | 0 | 4 |
| OlgaGKononova | 8 | 0 | 0 | 4 |
| erolic | 7 | 0 | 0 | 6 |
| j3mdamas | 7 | 0 | 1 | 4 |
| PatWalters | 6 | 0 | 0 | 5 |
| FilippNikitin | 4 | 3 | 1 | 0 |
| Jameel9 | 3 | 0 | 0 | 1 |
| GattiMh | 3 | 0 | 0 | 2 |
| nadiahfl | 3 | 0 | 0 | 1 |
| OphirKa | 2 | 0 | 1 | 1 |
| mmagithub | 2 | 0 | 0 | 1 |
| yiwenwang47 | 2 | 0 | 2 | 0 |
| ghutchis | 1 | 0 | 0 | 0 |
| dealmeida-h | 1 | 0 | 0 | 0 |
| ilkwonch | 1 | 0 | 0 | 1 |
| VN-jsjeon | 1 | 0 | 0 | 0 |
| plin1112 | 1 | 0 | 1 | 0 |
| OleinikovasV | 1 | 0 | 0 | 1 |
Recent activity
Latest issues, pull requests and releases
- Releaseisayev2026-01-02 04:32Auto3D v3.0.0
- Issue#86isayev2025-12-30 17:37OSError with multiple GPUs
- Issue comment#86isayev2025-12-30 17:37OSError with multiple GPUs
- Issue#74isayev2025-12-30 17:30single_point_energy.ipynb: No module named 'ase'
- Issue comment#74isayev2025-12-30 17:30single_point_energy.ipynb: No module named 'ase'
- Issue comment#71isayev2025-12-30 17:28Apply the get_most_stable_tautomer function to pandas dataframe (from csv)
- Issue#63isayev2025-12-30 17:28Question: Can you generate just the tautomer and stereoisomer SMILES (no geom opt)?
- Issue#41isayev2025-12-30 17:27Question about geometry optimization
- Issue#62isayev2025-12-30 17:27Testing Tutorial notebook, very slow
- Issue#38isayev2025-12-30 17:26Error on tautomer example
- Pull request#85isayev2025-12-30 17:18
- Pull request#89zhen-insitro2025-03-16 20:36
- Pull request#88yiwenwang472024-12-07 21:22
- Pull request#88yiwenwang472024-12-07 21:22
- Issue comment#87ilkwonch2024-12-07 20:32EOFError
- Issue#87SawanKumar232024-11-20 08:52EOFError
- Issue comment#86LiuCMU2024-11-07 06:22OSError with multiple GPUs
- Issue#86VN-jsjeon2024-11-06 02:14OSError with multiple GPUs
- Issue comment#36CurtisColwell2024-10-08 14:55Protonation states and SMD solvent inclusion
- Pull request#85OphirKa2024-08-22 14:28
- Pull request#84LiuCMU2024-08-13 21:55
- Pull request#84LiuCMU2024-08-13 21:55
- ReleaseLiuCMU2024-08-13 17:12v2.3.1 released
- Issue comment#83LiuCMU2024-08-13 17:08SDF as an input file
- Issue comment#83OphirKa2024-08-13 10:37SDF as an input file
Totals cover only the window loaded into ClickHouse and count events, not GitHub's lifetime totals — 80 stars here means stars gained during the window, not the repo's star count.