Ecosyste.ms: Issues

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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

#76 - Dev

Pull Request - State: closed - Opened by LiuCMU 11 months ago

#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

#70 - Dev

Pull Request - State: closed - Opened by LiuCMU about 1 year ago

#69 - Dev

Pull Request - State: closed - Opened by LiuCMU about 1 year ago

#67 - merge

Pull Request - State: closed - Opened by LiuCMU about 1 year ago

#66 - Dev

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

#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

#57 - Dev

Pull Request - State: closed - Opened by LiuCMU over 1 year ago

#56 - Dev

Pull Request - State: closed - Opened by LiuCMU over 1 year ago

#55 - Dev

Pull Request - State: closed - Opened by LiuCMU over 1 year ago

#54 - Dev

Pull Request - State: closed - Opened by LiuCMU over 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

#47 - Dev

Pull Request - State: closed - Opened by LiuCMU over 1 year ago

#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

#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

#27 - Dev

Pull Request - State: closed - Opened by LiuCMU about 2 years ago

#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

#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

#19 - Dev

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

#15 - Dev

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

#13 - 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