durrantlab / dimorphite_dlLinks
Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
☆51Updated 3 weeks ago
Alternatives and similar repositories for dimorphite_dl
Users that are interested in dimorphite_dl are comparing it to the libraries listed below
Sorting:
- BitBIRCH clustering algorithm☆115Updated 2 months ago
- The public versio☆76Updated 2 years ago
- Open-source tool for synthons-based library design.☆85Updated 11 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- ☆77Updated 2 years ago
- ☆91Updated last year
- The official repository of Uni-pKa☆89Updated 9 months ago
- ☆69Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆76Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- Kinase-focused fragment library☆67Updated last month
- Thompson Sampling☆78Updated 7 months ago
- ☆62Updated 9 months ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- ☆98Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated last month
- Random Acceleration Molecular Dynamics in GROMACS☆42Updated 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.☆58Updated 2 weeks ago
- Mordred port in cpp☆50Updated 10 months ago
- ☆52Updated 3 months ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- Force Fields☆66Updated 11 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆79Updated 11 months ago
- The Chemical Data Processing Toolkit☆106Updated 2 weeks ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆89Updated 5 months ago
- Benchmark set for relative free energy calculations.☆117Updated last year
- Machine Learning model for molecular micro-pKa prediction☆47Updated last year
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆96Updated last month
- rdkit scripts making life easier☆76Updated last week