duartegroup/sbm-compchem-module duartegroup/sbm-compchem-module

  • Stars
    star
    3
  • Rank 3,963,521 (Top 79 %)
  • Language
    TeX
  • Created almost 5 years ago
  • Updated 7 months ago
Twitter logo Share LinkedIn logo Share Facebook logo Share
duartegroup/sbm-compchem-module
github

duartegroup

Reviews

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Repository Details

More Repositories

1

autodE

automated reaction profile generation
Python
168
star
2

molfunc

fast functionalisation of molecules
C++
35
star
3

mlp-train

MLP training for molecular systems
Python
31
star
4

resources

References, presentations and other resources
Python
15
star
5

cgbind

metallocage construction and binding affinity calculations
Python
13
star
6

metallicious

Python
11
star
7

PythiaChem

simple ML tool
Jupyter Notebook
10
star
8

Het-retro

Single-step heterocycle retrosynthesis prediction
Python
5
star
9

otherm

thermochemical contributions from ORCA calculations
Python
3
star
10

Current-blockade-in-nanopore

Repo for computational studies of current blockades by Ξ±HL adducts
1
star
11

unStrain

Strain relief calculations with ORCA
Python
1
star
12

Mpro-Substrate_D-NEMD

Repo for SARS-CoV-2 Mpro-substrate D-NEMD results.
1
star