Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / isayevlab/Auto3D_pkg issues and pull requests
#88 - remove_enantiomers fixed
Pull Request -
State: closed - Opened by yiwenwang47 2 months ago
#87 - EOFError
Issue -
State: open - Opened by SawanKumar23 3 months ago
- 1 comment
#86 - OSError with multiple GPUs
Issue -
State: open - Opened by VN-jsjeon 4 months ago
- 1 comment
#85 - No RMSD calculations for k=1
Pull Request -
State: open - Opened by OphirKa 6 months ago
#84 - Update README.md
Pull Request -
State: closed - Opened by LiuCMU 6 months ago
#84 - Update README.md
Pull Request -
State: closed - Opened by LiuCMU 6 months ago
#83 - SDF as an input file
Issue -
State: open - Opened by OphirKa 6 months ago
- 3 comments
#82 - Tag and Release GitHub package?
Issue -
State: closed - Opened by ghutchis 7 months ago
- 1 comment
#81 - Range Error
Issue -
State: closed - Opened by erolic 7 months ago
- 13 comments
#80 - add userNNP option to allow the use of other NNP
Pull Request -
State: open - Opened by plin1112 8 months ago
- 1 comment
#79 - NameError: name 'ANI2xt' is not defined
Issue -
State: closed - Opened by PatWalters 9 months ago
- 10 comments
#78 - Adds Python package entrypoint for the CLI
Pull Request -
State: closed - Opened by j3mdamas 10 months ago
#77 - Add entry point for CLI in auto3D.py
Issue -
State: closed - Opened by j3mdamas 11 months ago
- 9 comments
#75 - tauto_k in get_stable_tautomers
Issue -
State: closed - Opened by nadiahfl 11 months ago
- 3 comments
#74 - single_point_energy.ipynb: No module named 'ase'
Issue -
State: open - Opened by nadiahfl 11 months ago
- 1 comment
#73 - Dataset
Issue -
State: closed - Opened by xiaolinpan 12 months ago
- 4 comments
#72 - Optimization engine did not run and no 3D structure converged.
Issue -
State: open - Opened by shalemeghana 12 months ago
- 1 comment
#71 - Apply the get_most_stable_tautomer function to pandas dataframe (from csv)
Issue -
State: open - Opened by mmagithub about 1 year ago
- 3 comments
#67 - merge
Pull Request -
State: closed - Opened by LiuCMU about 1 year ago
#64 - SMD solvation energy
Issue -
State: closed - Opened by xiaolinpan about 1 year ago
- 2 comments
#63 - Question: Can you generate just the tautomer and stereoisomer SMILES (no geom opt)?
Issue -
State: open - Opened by craldaz about 1 year ago
- 1 comment
#62 - Testing Tutorial notebook, very slow
Issue -
State: open - Opened by GattiMh about 1 year ago
- 4 comments
#61 - Dataset Generation
Issue -
State: closed - Opened by xiaolinpan about 1 year ago
- 2 comments
#59 - multi GPU support for CLI
Pull Request -
State: closed - Opened by LiuCMU about 1 year ago
#58 - refine multiple GPU support
Pull Request -
State: closed - Opened by LiuCMU about 1 year ago
#53 - Typo in output
Issue -
State: closed - Opened by OlgaGKononova over 1 year ago
- 2 comments
#52 - ValueError in hash_taut_smi when read molecules from SDF
Issue -
State: closed - Opened by OlgaGKononova over 1 year ago
- 2 comments
#51 - issues when running from the CLI if username contains '.' (dot)
Issue -
State: closed - Opened by dealmeida-h over 1 year ago
- 2 comments
#50 - Auto3D on Google Colab
Issue -
State: closed - Opened by Jameel9 over 1 year ago
- 3 comments
#49 - upgrade to aimnet2
Pull Request -
State: closed - Opened by LiuCMU over 1 year ago
#48 - Code blocks but doesn't use GPUs
Issue -
State: closed - Opened by OlgaGKononova over 1 year ago
- 6 comments
#43 - reduce dependency
Pull Request -
State: closed - Opened by LiuCMU over 1 year ago
#42 - What is the unit of the AIMNet predicted energies ?
Issue -
State: closed - Opened by bbaillif over 1 year ago
- 4 comments
#41 - Question about geometry optimization
Issue -
State: open - Opened by Colin-CompChem almost 2 years ago
- 5 comments
#40 - sort cell order & highlight N, N, O
Pull Request -
State: closed - Opened by LiuCMU almost 2 years ago
#39 - Prune multiple conformers with a rmsd cutoff
Issue -
State: closed - Opened by ichxw almost 2 years ago
- 3 comments
#38 - Error on tautomer example
Issue -
State: open - Opened by izxle almost 2 years ago
- 11 comments
Labels: enhancement
#37 - Error when running tutorial
Issue -
State: closed - Opened by yrq3027 almost 2 years ago
- 4 comments
#36 - Protonation states and SMD solvent inclusion
Issue -
State: open - Opened by mmagithub almost 2 years ago
- 5 comments
Labels: enhancement
#35 - How to generate multiple conformers?
Issue -
State: closed - Opened by dkoes almost 2 years ago
- 3 comments
Labels: enhancement
#34 - Maximum SMILES length?
Issue -
State: closed - Opened by rish-16 almost 2 years ago
- 2 comments
#33 - update tutorial&tautomer&spe
Pull Request -
State: closed - Opened by LiuCMU almost 2 years ago
#32 - run comand not work "python .\auto3d.py --path="data/smiles.sdf" --use_gpu=False"
Issue -
State: closed - Opened by lonngxiang about 2 years ago
- 1 comment
#31 - Header in .smi file causes a type error - add a check for header?
Issue -
State: closed - Opened by cjgalvin about 2 years ago
- 2 comments
#30 - Question about error "optimization engine did not run, or no 3D structure converged."
Issue -
State: closed - Opened by brigreens about 2 years ago
- 13 comments
Labels: enhancement
#29 - adding ANI2xt & make corresponding changes
Pull Request -
State: closed - Opened by LiuCMU about 2 years ago
#28 - ionization states
Issue -
State: closed - Opened by zhengmin317 about 2 years ago
- 4 comments
#26 - Git tag
Issue -
State: closed - Opened by hadim over 2 years ago
- 2 comments
#25 - TorchANI with repulsion calculator is not installed.
Issue -
State: closed - Opened by mrinal-shekhar over 2 years ago
- 3 comments
#24 - Import StandaloneRepulsionCalculator Error
Issue -
State: closed - Opened by xiaolinpan over 2 years ago
- 2 comments
#23 - aligner = pybel.ob.OBAlign() AttributeError: module 'openbabel.openbabel' has no attribute 'OBAlig
Issue -
State: closed - Opened by WT1991CADD over 2 years ago
- 5 comments
#22 - I don't see a difference in energy for tautomers
Issue -
State: closed - Opened by PatWalters over 2 years ago
- 17 comments
#21 - Add pyyaml to installation instructions
Issue -
State: closed - Opened by PatWalters over 2 years ago
- 8 comments
#20 - microsecond jobname & pytest skip ani2xt if not installed
Pull Request -
State: closed - Opened by LiuCMU over 2 years ago
#18 - question : why do you try to amend the SMILES of the Diastereomers generated by rdkit ?
Issue -
State: closed - Opened by EtienneReboul over 2 years ago
- 3 comments
Labels: good first issue
#17 - Merge pull request #16 from isayevlab/main
Pull Request -
State: closed - Opened by LiuCMU over 2 years ago
#16 - sync from main
Pull Request -
State: closed - Opened by LiuCMU over 2 years ago
#14 - sync dev
Pull Request -
State: closed - Opened by LiuCMU over 2 years ago
#12 - update 0.1.9 to 0.1.10
Pull Request -
State: closed - Opened by LiuCMU over 2 years ago
#11 - adding usage examples on spe, geometry optimization and thermo calcul…
Pull Request -
State: closed - Opened by LiuCMU over 2 years ago
#10 - pull from the fork
Pull Request -
State: closed - Opened by LiuCMU over 2 years ago
#9 - pull from the fork
Pull Request -
State: closed - Opened by LiuCMU over 2 years ago
#8 - raise error if optimizing engine didn't run & rdkit isomer engine pro…
Pull Request -
State: closed - Opened by LiuCMU over 2 years ago
#7 - add ANI-2xt seed42
Pull Request -
State: closed - Opened by LiuCMU over 2 years ago
#6 - use seed22
Pull Request -
State: closed - Opened by LiuCMU almost 3 years ago
#5 - pull from the fork
Pull Request -
State: closed - Opened by LiuCMU almost 3 years ago
#4 - pull from the fork
Pull Request -
State: closed - Opened by LiuCMU almost 3 years ago
#3 - add thermodynamic calculation example
Pull Request -
State: closed - Opened by LiuCMU almost 3 years ago
#2 - Pull from the fork
Pull Request -
State: closed - Opened by LiuCMU almost 3 years ago
#1 - pull from the fork
Pull Request -
State: closed - Opened by LiuCMU almost 3 years ago