mqcomplab / MultipleComparisonsLinks
☆34Updated 3 years ago
Alternatives and similar repositories for MultipleComparisons
Users that are interested in MultipleComparisons are comparing it to the libraries listed below
Sorting:
- Mordred port in cpp☆49Updated 3 months ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 8 months ago
- ☆34Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 6 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated this week
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- BitBIRCH clustering algorithm☆76Updated last week
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆12Updated 3 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆37Updated 10 months ago
- ☆45Updated 4 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆36Updated last week
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- ☆17Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- A tutorials suite for BioSimSpace.☆25Updated last month
- K-means clustering☆22Updated 3 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆49Updated 2 months ago
- Set up relative free energy calculations using a common scaffold☆23Updated last month
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- Kinase-focused fragment library☆65Updated this week
- ☆28Updated 3 weeks ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- ☆73Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆28Updated last year
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆33Updated 3 weeks ago
- A python module to plot secondary structure schemes☆25Updated last year