| DrrDom/crem |
152 |
|
3 |
3 |
almost 3 years ago |
17 |
August 27, 2025 |
5 |
bsd-3-clause |
Jupyter Notebook |
| CReM: chemically reasonable mutations framework |
| UCLCheminformatics/ScaffoldGraph |
148 |
|
0 |
0 |
about 4 years ago |
8 |
June 17, 2021 |
0 |
mit |
Python |
| ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees. |
| tbereau/auto_martini |
50 |
|
0 |
0 |
over 2 years ago |
0 |
|
25 |
gpl-2.0 |
Python |
| Automatic MARTINI parametrization of small organic molecules |
| marcopodda/fragment-based-dgm |
46 |
|
0 |
0 |
over 3 years ago |
0 |
|
2 |
|
Python |
| Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020) |
| prcurran/hotspots |
27 |
|
0 |
0 |
over 3 years ago |
4 |
August 12, 2019 |
20 |
mit |
Python |
| A knowledge-based method for determining small molecule binding "hotspots". |
| simonmb/fragmentation_algorithm_paper |
20 |
|
0 |
0 |
about 4 years ago |
0 |
|
0 |
mit |
Python |
| Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups) |
| FragIt/fragit-main |
20 |
|
0 |
0 |
over 2 years ago |
0 |
|
12 |
other |
Python |
| FragIt main repository |
| CurtisColwell/StrainViz |
16 |
|
0 |
0 |
almost 3 years ago |
0 |
|
3 |
mit |
Tcl |
| Strain Visualization for Inherently Strained Organic Molecules |
| BuysDB/SingleCellMultiOmics |
15 |
|
0 |
0 |
almost 3 years ago |
24 |
September 19, 2022 |
2 |
mit |
Python |
| Tools which deal with multiple single cell measurements |
| OpenChemistry/molecules |
12 |
|
0 |
0 |
over 2 years ago |
0 |
|
0 |
bsd-3-clause |
|
| Common molecule fragments for visualization in Avogadro |
